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#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4333633
loop_
_publ_author_name
'Stanislav S. Stoyko'
'Krishna K. Ramachandran'
'C. Scott Mullen'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Rare-Earth Manganese Copper Pnictides RE2Mn3Cu9Pn7 (Pn = P, As):
 Quaternary Ordered Variants of the Zr2Fe12P7-Type Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1040
_journal_page_last               1046
_journal_paper_doi               10.1021/ic3023375
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'La2 Mn3 Cu9 As7'
_chemical_formula_sum            'As7 Cu9 La2 Mn3'
_chemical_formula_weight         1538.94
_chemical_name_common
;
 lanthanum manganese copper arsenide (2/3/9/7)
;
_chemical_name_systematic
;
 lanthanum manganese copper arsenide (2/3/9/7)
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.9376(6)
_cell_length_b                   9.9376(6)
_cell_length_c                   4.0194(2)
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      5.07
_cell_volume                     343.76(3)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4792
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    38.987
_exptl_absorpt_correction_T_max  0.4482
_exptl_absorpt_correction_T_min  0.0658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.434
_exptl_crystal_description       needle
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.412
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                868
_reflns_number_total             969
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_10.cif
_cod_data_source_block           la2mn3cu9as7
_cod_database_code               4333633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.3333 0.6667 0.0000 0.00743(18) Uani 1 6 d S
La2 La 0.6667 0.3333 0.5000 0.00854(17) Uani 1 6 d S
Cu1 Cu 0.42231(14) 0.05082(14) 0.0000 0.0109(2) Uani 1 2 d S
Cu2 Cu 0.16027(12) 0.28335(14) 0.0000 0.0103(2) Uani 1 2 d S
Cu3 Cu 0.37620(14) 0.42272(14) 0.5000 0.0116(2) Uani 1 2 d S
Mn4 Mn 0.22027(19) 0.09977(19) 0.5000 0.0162(3) Uani 1 2 d S
As1 As 0.41691(11) 0.29908(12) 0.0000 0.00820(18) Uani 1 2 d S
As2 As 0.11675(11) 0.41321(11) 0.5000 0.00780(17) Uani 1 2 d S
As3 As 0.0000 0.0000 0.0000 0.0084(3) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As2 La1 As2 80.91(2) 3_565 3_564
As2 La1 As2 82.446(17) 3_565 .
As2 La1 As2 135.275(8) 3_564 .
As2 La1 As2 135.276(8) 3_565 1_554
As2 La1 As2 82.447(17) 3_564 1_554
As2 La1 As2 80.91(2) . 1_554
As2 La1 As2 82.447(17) 3_565 2_665
As2 La1 As2 135.275(8) 3_564 2_665
As2 La1 As2 82.446(17) . 2_665
As2 La1 As2 135.273(8) 1_554 2_665
As2 La1 As2 135.275(8) 3_565 2_664
As2 La1 As2 82.447(17) 3_564 2_664
As2 La1 As2 135.274(8) . 2_664
As2 La1 As2 82.446(17) 1_554 2_664
As2 La1 As2 80.90(2) 2_665 2_664
As2 La1 Cu2 93.45(2) 3_565 2_665
As2 La1 Cu2 93.45(2) 3_564 2_665
As2 La1 Cu2 128.820(17) . 2_665
As2 La1 Cu2 128.820(17) 1_554 2_665
As2 La1 Cu2 46.608(16) 2_665 2_665
As2 La1 Cu2 46.608(16) 2_664 2_665
As2 La1 Cu2 128.820(17) 3_565 .
As2 La1 Cu2 128.820(17) 3_564 .
As2 La1 Cu2 46.608(16) . .
As2 La1 Cu2 46.607(16) 1_554 .
As2 La1 Cu2 93.45(2) 2_665 .
As2 La1 Cu2 93.45(2) 2_664 .
Cu2 La1 Cu2 120.0 2_665 .
As2 La1 Cu2 46.608(16) 3_565 3_565
As2 La1 Cu2 46.608(16) 3_564 3_565
As2 La1 Cu2 93.45(2) . 3_565
As2 La1 Cu2 93.45(2) 1_554 3_565
As2 La1 Cu2 128.821(17) 2_665 3_565
As2 La1 Cu2 128.821(17) 2_664 3_565
Cu2 La1 Cu2 120.0 2_665 3_565
Cu2 La1 Cu2 120.0 . 3_565
As2 La1 Cu3 95.12(2) 3_565 3_564
As2 La1 Cu3 46.17(2) 3_564 3_564
As2 La1 Cu3 94.88(2) . 3_564
As2 La1 Cu3 45.85(3) 1_554 3_564
As2 La1 Cu3 176.585(17) 2_665 3_564
As2 La1 Cu3 102.505(16) 2_664 3_564
Cu2 La1 Cu3 136.217(17) 2_665 3_564
Cu2 La1 Cu3 86.21(2) . 3_564
Cu2 La1 Cu3 49.02(2) 3_565 3_564
As2 La1 Cu3 45.84(3) 3_565 2_665
As2 La1 Cu3 94.88(2) 3_564 2_665
As2 La1 Cu3 102.505(17) . 2_665
As2 La1 Cu3 176.585(17) 1_554 2_665
As2 La1 Cu3 46.17(2) 2_665 2_665
As2 La1 Cu3 95.12(2) 2_664 2_665
Cu2 La1 Cu3 49.02(2) 2_665 2_665
Cu2 La1 Cu3 136.217(17) . 2_665
Cu2 La1 Cu3 86.20(2) 3_565 2_665
Cu3 La1 Cu3 132.957(8) 3_564 2_665
As2 La1 Cu3 46.17(2) 3_565 3_565
As2 La1 Cu3 95.12(2) 3_564 3_565
As2 La1 Cu3 45.84(3) . 3_565
As2 La1 Cu3 94.88(2) 1_554 3_565
As2 La1 Cu3 102.505(16) 2_665 3_565
As2 La1 Cu3 176.585(17) 2_664 3_565
Cu2 La1 Cu3 136.217(18) 2_665 3_565
Cu2 La1 Cu3 86.21(2) . 3_565
Cu2 La1 Cu3 49.02(2) 3_565 3_565
Cu3 La1 Cu3 74.08(2) 3_564 3_565
Cu3 La1 Cu3 87.459(17) 2_665 3_565
As1 La2 As1 81.55(2) 2_655 2_656
As1 La2 As1 135.501(8) 2_655 3_666
As1 La2 As1 81.968(17) 2_656 3_666
As1 La2 As1 81.968(17) 2_655 3_665
As1 La2 As1 135.501(8) 2_656 3_665
As1 La2 As1 81.54(2) 3_666 3_665
As1 La2 As1 81.968(17) 2_655 .
As1 La2 As1 135.499(8) 2_656 .
As1 La2 As1 135.498(8) 3_666 .
As1 La2 As1 81.968(17) 3_665 .
As1 La2 As1 135.499(8) 2_655 1_556
As1 La2 As1 81.968(17) 2_656 1_556
As1 La2 As1 81.968(17) 3_666 1_556
As1 La2 As1 135.498(8) 3_665 1_556
As1 La2 As1 81.54(2) . 1_556
As1 La2 Cu1 176.523(17) 2_655 3_666
As1 La2 Cu1 101.930(17) 2_656 3_666
As1 La2 Cu1 45.73(3) 3_666 3_666
As1 La2 Cu1 95.36(2) 3_665 3_666
As1 La2 Cu1 95.48(2) . 3_666
As1 La2 Cu1 45.90(3) 1_556 3_666
As1 La2 Cu1 101.930(17) 2_655 3_665
As1 La2 Cu1 176.523(17) 2_656 3_665
As1 La2 Cu1 95.36(2) 3_666 3_665
As1 La2 Cu1 45.73(3) 3_665 3_665
As1 La2 Cu1 45.90(3) . 3_665
As1 La2 Cu1 95.48(2) 1_556 3_665
Cu1 La2 Cu1 74.59(2) 3_666 3_665
As1 La2 Cu1 45.90(3) 2_655 .
As1 La2 Cu1 95.48(2) 2_656 .
As1 La2 Cu1 176.523(17) 3_666 .
As1 La2 Cu1 101.931(17) 3_665 .
As1 La2 Cu1 45.73(3) . .
As1 La2 Cu1 95.36(2) 1_556 .
Cu1 La2 Cu1 133.125(8) 3_666 .
Cu1 La2 Cu1 87.091(18) 3_665 .
As1 La2 Cu1 95.48(2) 2_655 1_556
As1 La2 Cu1 45.90(3) 2_656 1_556
As1 La2 Cu1 101.931(17) 3_666 1_556
As1 La2 Cu1 176.523(17) 3_665 1_556
As1 La2 Cu1 95.36(2) . 1_556
As1 La2 Cu1 45.73(3) 1_556 1_556
Cu1 La2 Cu1 87.091(18) 3_666 1_556
Cu1 La2 Cu1 133.125(8) 3_665 1_556
Cu1 La2 Cu1 74.59(2) . 1_556
As1 La2 Cu1 95.36(2) 2_655 2_656
As1 La2 Cu1 45.73(3) 2_656 2_656
As1 La2 Cu1 45.90(3) 3_666 2_656
As1 La2 Cu1 95.48(2) 3_665 2_656
As1 La2 Cu1 176.523(17) . 2_656
As1 La2 Cu1 101.931(17) 1_556 2_656
Cu1 La2 Cu1 87.091(18) 3_666 2_656
Cu1 La2 Cu1 133.124(8) 3_665 2_656
Cu1 La2 Cu1 133.124(8) . 2_656
Cu1 La2 Cu1 87.090(18) 1_556 2_656
As1 La2 Cu1 45.73(3) 2_655 2_655
As1 La2 Cu1 95.36(2) 2_656 2_655
As1 La2 Cu1 95.48(2) 3_666 2_655
As1 La2 Cu1 45.90(3) 3_665 2_655
As1 La2 Cu1 101.931(17) . 2_655
As1 La2 Cu1 176.523(17) 1_556 2_655
Cu1 La2 Cu1 133.124(8) 3_666 2_655
Cu1 La2 Cu1 87.091(18) 3_665 2_655
Cu1 La2 Cu1 87.091(18) . 2_655
Cu1 La2 Cu1 133.123(8) 1_556 2_655
Cu1 La2 Cu1 74.59(2) 2_656 2_655
As1 Cu1 As1 107.75(6) . 2_655
As1 Cu1 As2 113.98(4) . 3_554
As1 Cu1 As2 107.13(4) 2_655 3_554
As1 Cu1 As2 113.98(4) . 3
As1 Cu1 As2 107.13(4) 2_655 3
As2 Cu1 As2 106.47(6) 3_554 3
As1 Cu1 Cu2 102.28(6) . 3
As1 Cu1 Cu2 149.97(6) 2_655 3
As2 Cu1 Cu2 58.95(3) 3_554 3
As2 Cu1 Cu2 58.95(3) 3 3
As1 Cu1 Cu3 126.35(3) . 2_655
As1 Cu1 Cu3 53.31(3) 2_655 2_655
As2 Cu1 Cu3 119.54(4) 3_554 2_655
As2 Cu1 Cu3 53.83(3) 3 2_655
Cu2 Cu1 Cu3 107.56(3) 3 2_655
As1 Cu1 Cu3 126.35(3) . 2_654
As1 Cu1 Cu3 53.31(3) 2_655 2_654
As2 Cu1 Cu3 53.83(3) 3_554 2_654
As2 Cu1 Cu3 119.54(4) 3 2_654
Cu2 Cu1 Cu3 107.56(3) 3 2_654
Cu3 Cu1 Cu3 85.08(3) 2_655 2_654
As1 Cu1 Mn4 60.02(4) . 1_554
As1 Cu1 Mn4 133.40(4) 2_655 1_554
As2 Cu1 Mn4 55.11(4) 3_554 1_554
As2 Cu1 Mn4 119.00(6) 3 1_554
Cu2 Cu1 Mn4 63.75(4) 3 1_554
Cu3 Cu1 Mn4 171.07(5) 2_655 1_554
Cu3 Cu1 Mn4 95.51(3) 2_654 1_554
As1 Cu1 Mn4 60.02(4) . .
As1 Cu1 Mn4 133.40(3) 2_655 .
As2 Cu1 Mn4 119.00(6) 3_554 .
As2 Cu1 Mn4 55.11(4) 3 .
Cu2 Cu1 Mn4 63.75(4) 3 .
Cu3 Cu1 Mn4 95.51(3) 2_655 .
Cu3 Cu1 Mn4 171.07(5) 2_654 .
Mn4 Cu1 Mn4 82.54(5) 1_554 .
As1 Cu1 La2 62.06(3) . .
As1 Cu1 La2 62.00(3) 2_655 .
As2 Cu1 La2 163.40(4) 3_554 .
As2 Cu1 La2 89.28(2) 3 .
Cu2 Cu1 La2 136.71(3) 3 .
Cu3 Cu1 La2 65.58(2) 2_655 .
Cu3 Cu1 La2 113.95(4) 2_654 .
Mn4 Cu1 La2 121.77(5) 1_554 .
Mn4 Cu1 La2 74.17(3) . .
As1 Cu1 La2 62.06(3) . 1_554
As1 Cu1 La2 62.00(3) 2_655 1_554
As2 Cu1 La2 89.28(2) 3_554 1_554
As2 Cu1 La2 163.40(4) 3 1_554
Cu2 Cu1 La2 136.71(3) 3 1_554
Cu3 Cu1 La2 113.95(4) 2_655 1_554
Cu3 Cu1 La2 65.58(2) 2_654 1_554
Mn4 Cu1 La2 74.17(3) 1_554 1_554
Mn4 Cu1 La2 121.77(5) . 1_554
La2 Cu1 La2 74.59(2) . 1_554
As1 Cu1 La1 166.15(5) . 1_545
As1 Cu1 La1 86.10(4) 2_655 1_545
As2 Cu1 La1 60.01(3) 3_554 1_545
As2 Cu1 La1 60.01(3) 3 1_545
Cu2 Cu1 La1 63.87(3) 3 1_545
Cu3 Cu1 La1 61.92(2) 2_655 1_545
Cu3 Cu1 La1 61.92(2) 2_654 1_545
Mn4 Cu1 La1 110.53(4) 1_554 1_545
Mn4 Cu1 La1 110.53(4) . 1_545
La2 Cu1 La1 127.50(3) . 1_545
La2 Cu1 La1 127.50(3) 1_554 1_545
As3 Cu2 As1 97.47(4) . .
As3 Cu2 As2 114.00(3) . 1_554
As1 Cu2 As2 113.56(4) . 1_554
As3 Cu2 As2 114.00(3) . .
As1 Cu2 As2 113.56(4) . .
As2 Cu2 As2 104.62(5) 1_554 .
As3 Cu2 Cu1 102.32(5) . 2
As1 Cu2 Cu1 160.21(6) . 2
As2 Cu2 Cu1 57.81(3) 1_554 2
As2 Cu2 Cu1 57.81(3) . 2
As3 Cu2 Cu3 118.29(4) . 1_554
As1 Cu2 Cu3 56.60(3) . 1_554
As2 Cu2 Cu3 56.97(3) 1_554 1_554
As2 Cu2 Cu3 127.56(5) . 1_554
Cu1 Cu2 Cu3 112.37(4) 2 1_554
As3 Cu2 Cu3 118.29(4) . .
As1 Cu2 Cu3 56.60(3) . .
As2 Cu2 Cu3 127.56(5) 1_554 .
As2 Cu2 Cu3 56.97(3) . .
Cu1 Cu2 Cu3 112.37(4) 2 .
Cu3 Cu2 Cu3 93.69(5) 1_554 .
As3 Cu2 Mn4 60.50(3) . .
As1 Cu2 Mn4 61.43(4) . .
As2 Cu2 Mn4 170.30(4) 1_554 .
As2 Cu2 Mn4 85.07(3) . .
Cu1 Cu2 Mn4 129.75(3) 2 .
Cu3 Cu2 Mn4 117.23(5) 1_554 .
Cu3 Cu2 Mn4 57.98(4) . .
As3 Cu2 Mn4 60.50(3) . 1_554
As1 Cu2 Mn4 61.42(4) . 1_554
As2 Cu2 Mn4 85.07(3) 1_554 1_554
As2 Cu2 Mn4 170.30(4) . 1_554
Cu1 Cu2 Mn4 129.75(3) 2 1_554
Cu3 Cu2 Mn4 57.98(4) 1_554 1_554
Cu3 Cu2 Mn4 117.23(5) . 1_554
Mn4 Cu2 Mn4 85.23(5) . 1_554
As3 Cu2 Mn4 59.59(3) . 2_554
As1 Cu2 Mn4 127.67(4) . 2_554
As2 Cu2 Mn4 55.20(3) 1_554 2_554
As2 Cu2 Mn4 118.72(5) . 2_554
Cu1 Cu2 Mn4 64.58(4) 2 2_554
Cu3 Cu2 Mn4 91.52(3) 1_554 2_554
Cu3 Cu2 Mn4 174.71(4) . 2_554
Mn4 Cu2 Mn4 120.09(5) . 2_554
Mn4 Cu2 Mn4 66.54(5) 1_554 2_554
As3 Cu2 Mn4 59.59(3) . 2
As1 Cu2 Mn4 127.67(4) . 2
As2 Cu2 Mn4 118.72(5) 1_554 2
As2 Cu2 Mn4 55.20(3) . 2
Cu1 Cu2 Mn4 64.58(4) 2 2
Cu3 Cu2 Mn4 174.71(4) 1_554 2
Cu3 Cu2 Mn4 91.52(3) . 2
Mn4 Cu2 Mn4 66.54(5) . 2
Mn4 Cu2 Mn4 120.09(5) 1_554 2
Mn4 Cu2 Mn4 83.25(5) 2_554 2
As3 Cu2 La1 172.46(4) . .
As1 Cu2 La1 90.07(4) . .
As2 Cu2 La1 62.41(3) 1_554 .
As2 Cu2 La1 62.41(3) . .
Cu1 Cu2 La1 70.14(4) 2 .
Cu3 Cu2 La1 66.10(3) 1_554 .
Cu3 Cu2 La1 66.10(3) . .
Mn4 Cu2 La1 124.05(3) . .
Mn4 Cu2 La1 124.05(3) 1_554 .
Mn4 Cu2 La1 115.45(3) 2_554 .
Mn4 Cu2 La1 115.45(3) 2 .
As1 Cu3 As1 107.51(6) 1_556 .
As1 Cu3 As2 107.27(4) 1_556 2_665
As1 Cu3 As2 107.27(4) . 2_665
As1 Cu3 As2 113.26(4) 1_556 .
As1 Cu3 As2 113.26(4) . .
As2 Cu3 As2 107.95(6) 2_665 .
As1 Cu3 Cu2 128.18(6) 1_556 .
As1 Cu3 Cu2 56.04(3) . .
As2 Cu3 Cu2 124.37(4) 2_665 .
As2 Cu3 Cu2 57.23(3) . .
As1 Cu3 Cu2 56.04(3) 1_556 1_556
As1 Cu3 Cu2 128.18(6) . 1_556
As2 Cu3 Cu2 124.37(4) 2_665 1_556
As2 Cu3 Cu2 57.23(3) . 1_556
Cu2 Cu3 Cu2 93.69(5) . 1_556
As1 Cu3 Mn4 64.21(4) 1_556 .
As1 Cu3 Mn4 64.21(4) . .
As2 Cu3 Mn4 162.77(7) 2_665 .
As2 Cu3 Mn4 89.28(5) . .
Cu2 Cu3 Mn4 64.86(4) . .
Cu2 Cu3 Mn4 64.86(4) 1_556 .
As1 Cu3 Cu1 53.65(4) 1_556 3_666
As1 Cu3 Cu1 119.86(4) . 3_666
As2 Cu3 Cu1 53.62(3) 2_665 3_666
As2 Cu3 Cu1 126.78(3) . 3_666
Cu2 Cu3 Cu1 175.46(3) . 3_666
Cu2 Cu3 Cu1 90.60(2) 1_556 3_666
Mn4 Cu3 Cu1 115.91(4) . 3_666
As1 Cu3 Cu1 119.86(4) 1_556 3_665
As1 Cu3 Cu1 53.65(4) . 3_665
As2 Cu3 Cu1 53.62(3) 2_665 3_665
As2 Cu3 Cu1 126.78(3) . 3_665
Cu2 Cu3 Cu1 90.60(2) . 3_665
Cu2 Cu3 Cu1 175.46(3) 1_556 3_665
Mn4 Cu3 Cu1 115.91(4) . 3_665
Cu1 Cu3 Cu1 85.08(3) 3_666 3_665
As1 Cu3 La1 89.06(2) 1_556 1_556
As1 Cu3 La1 162.81(4) . 1_556
As2 Cu3 La1 62.06(3) 2_665 1_556
As2 Cu3 La1 61.94(3) . 1_556
Cu2 Cu3 La1 117.03(4) . 1_556
Cu2 Cu3 La1 64.88(3) 1_556 1_556
Mn4 Cu3 La1 129.71(4) . 1_556
Cu1 Cu3 La1 66.26(2) 3_666 1_556
Cu1 Cu3 La1 114.33(3) 3_665 1_556
As1 Cu3 La1 162.81(4) 1_556 .
As1 Cu3 La1 89.06(2) . .
As2 Cu3 La1 62.06(3) 2_665 .
As2 Cu3 La1 61.94(3) . .
Cu2 Cu3 La1 64.88(3) . .
Cu2 Cu3 La1 117.03(4) 1_556 .
Mn4 Cu3 La1 129.71(4) . .
Cu1 Cu3 La1 114.33(3) 3_666 .
Cu1 Cu3 La1 66.26(2) 3_665 .
La1 Cu3 La1 74.08(2) 1_556 .
As1 Cu3 La2 60.36(3) 1_556 .
As1 Cu3 La2 60.36(3) . .
As2 Cu3 La2 86.91(4) 2_665 .
As2 Cu3 La2 165.14(5) . .
Cu2 Cu3 La2 114.58(3) . .
Cu2 Cu3 La2 114.58(3) 1_556 .
Mn4 Cu3 La2 75.86(4) . .
Cu1 Cu3 La2 62.06(2) 3_666 .
Cu1 Cu3 La2 62.06(2) 3_665 .
La1 Cu3 La2 128.32(3) 1_556 .
La1 Cu3 La2 128.32(3) . .
As2 Mn4 As3 102.01(4) 3 .
As2 Mn4 As3 102.01(4) 3 1_556
As3 Mn4 As3 93.26(5) . 1_556
As2 Mn4 Cu3 136.61(7) 3 .
As3 Mn4 Cu3 107.36(4) . .
As3 Mn4 Cu3 107.36(4) 1_556 .
As2 Mn4 As1 101.21(5) 3 1_556
As3 Mn4 As1 156.74(6) . 1_556
As3 Mn4 As1 83.10(2) 1_556 1_556
Cu3 Mn4 As1 52.92(3) . 1_556
As2 Mn4 As1 101.21(5) 3 .
As3 Mn4 As1 83.10(2) . .
As3 Mn4 As1 156.74(6) 1_556 .
Cu3 Mn4 As1 52.92(3) . .
As1 Mn4 As1 91.21(6) 1_556 .
As2 Mn4 Cu2 137.38(3) 3 .
As3 Mn4 Cu2 50.35(2) . .
As3 Mn4 Cu2 110.26(5) 1_556 .
Cu3 Mn4 Cu2 57.16(4) . .
As1 Mn4 Cu2 109.47(6) 1_556 .
As1 Mn4 Cu2 50.63(3) . .
As2 Mn4 Cu2 137.38(3) 3 1_556
As3 Mn4 Cu2 110.26(5) . 1_556
As3 Mn4 Cu2 50.35(2) 1_556 1_556
Cu3 Mn4 Cu2 57.16(4) . 1_556
As1 Mn4 Cu2 50.63(3) 1_556 1_556
As1 Mn4 Cu2 109.47(6) . 1_556
Cu2 Mn4 Cu2 85.23(5) . 1_556
As2 Mn4 Cu2 52.92(3) 3 3
As3 Mn4 Cu2 49.72(2) . 3
As3 Mn4 Cu2 108.61(6) 1_556 3
Cu3 Mn4 Cu2 137.88(3) . 3
As1 Mn4 Cu2 152.73(6) 1_556 3
As1 Mn4 Cu2 86.53(2) . 3
Cu2 Mn4 Cu2 89.93(3) . 3
Cu2 Mn4 Cu2 153.93(6) 1_556 3
As2 Mn4 Cu2 52.92(3) 3 3_556
As3 Mn4 Cu2 108.61(6) . 3_556
As3 Mn4 Cu2 49.72(2) 1_556 3_556
Cu3 Mn4 Cu2 137.88(3) . 3_556
As1 Mn4 Cu2 86.53(2) 1_556 3_556
As1 Mn4 Cu2 152.73(6) . 3_556
Cu2 Mn4 Cu2 153.93(6) . 3_556
Cu2 Mn4 Cu2 89.93(3) 1_556 3_556
Cu2 Mn4 Cu2 83.25(5) 3 3_556
As2 Mn4 Cu1 51.93(3) 3 .
As3 Mn4 Cu1 85.99(2) . .
As3 Mn4 Cu1 152.75(6) 1_556 .
Cu3 Mn4 Cu1 98.79(5) . .
As1 Mn4 Cu1 107.61(6) 1_556 .
As1 Mn4 Cu1 50.20(3) . .
Cu2 Mn4 Cu1 90.14(3) . .
Cu2 Mn4 Cu1 153.59(6) 1_556 .
Cu2 Mn4 Cu1 51.68(3) 3 .
Cu2 Mn4 Cu1 104.84(5) 3_556 .
As2 Mn4 Cu1 51.93(3) 3 1_556
As3 Mn4 Cu1 152.75(6) . 1_556
As3 Mn4 Cu1 85.99(2) 1_556 1_556
Cu3 Mn4 Cu1 98.79(5) . 1_556
As1 Mn4 Cu1 50.20(3) 1_556 1_556
As1 Mn4 Cu1 107.61(6) . 1_556
Cu2 Mn4 Cu1 153.59(6) . 1_556
Cu2 Mn4 Cu1 90.14(3) 1_556 1_556
Cu2 Mn4 Cu1 104.84(5) 3 1_556
Cu2 Mn4 Cu1 51.68(3) 3_556 1_556
Cu1 Mn4 Cu1 82.54(5) . 1_556
Cu2 As1 Cu3 67.36(4) . .
Cu2 As1 Cu3 67.36(4) . 1_554
Cu3 As1 Cu3 107.51(6) . 1_554
Cu2 As1 Cu1 117.93(5) . .
Cu3 As1 Cu1 125.22(3) . .
Cu3 As1 Cu1 125.22(3) 1_554 .
Cu2 As1 Cu1 109.82(5) . 3_665
Cu3 As1 Cu1 73.04(4) . 3_665
Cu3 As1 Cu1 73.04(4) 1_554 3_665
Cu1 As1 Cu1 132.25(6) . 3_665
Cu2 As1 Mn4 67.94(4) . 1_554
Cu3 As1 Mn4 134.16(6) . 1_554
Cu3 As1 Mn4 62.87(4) 1_554 1_554
Cu1 As1 Mn4 69.78(4) . 1_554
Cu1 As1 Mn4 133.05(3) 3_665 1_554
Cu2 As1 Mn4 67.94(4) . .
Cu3 As1 Mn4 62.87(4) . .
Cu3 As1 Mn4 134.16(6) 1_554 .
Cu1 As1 Mn4 69.78(4) . .
Cu1 As1 Mn4 133.05(3) 3_665 .
Mn4 As1 Mn4 91.21(6) 1_554 .
Cu2 As1 La2 139.055(12) . 1_554
Cu3 As1 La2 142.46(5) . 1_554
Cu3 As1 La2 74.90(3) 1_554 1_554
Cu1 As1 La2 72.20(3) . 1_554
Cu1 As1 La2 72.10(3) 3_665 1_554
Mn4 As1 La2 81.33(3) 1_554 1_554
Mn4 As1 La2 141.49(4) . 1_554
Cu2 As1 La2 139.055(12) . .
Cu3 As1 La2 74.90(3) . .
Cu3 As1 La2 142.46(5) 1_554 .
Cu1 As1 La2 72.20(3) . .
Cu1 As1 La2 72.10(3) 3_665 .
Mn4 As1 La2 141.49(4) 1_554 .
Mn4 As1 La2 81.33(3) . .
La2 As1 La2 81.55(2) 1_554 .
Cu1 As2 Cu1 106.47(6) 2 2_556
Cu1 As2 Cu3 72.55(4) 2 3_565
Cu1 As2 Cu3 72.55(4) 2_556 3_565
Cu1 As2 Cu3 125.84(3) 2 .
Cu1 As2 Cu3 125.84(3) 2_556 .
Cu3 As2 Cu3 132.05(6) 3_565 .
Cu1 As2 Cu2 144.84(5) 2 1_556
Cu1 As2 Cu2 63.23(3) 2_556 1_556
Cu3 As2 Cu2 127.69(3) 3_565 1_556
Cu3 As2 Cu2 65.80(3) . 1_556
Cu1 As2 Cu2 63.24(3) 2 .
Cu1 As2 Cu2 144.84(5) 2_556 .
Cu3 As2 Cu2 127.69(3) 3_565 .
Cu3 As2 Cu2 65.80(3) . .
Cu2 As2 Cu2 104.63(5) 1_556 .
Cu1 As2 Mn4 72.96(4) 2 2
Cu1 As2 Mn4 72.96(4) 2_556 2
Cu3 As2 Mn4 120.63(6) 3_565 2
Cu3 As2 Mn4 107.32(5) . 2
Cu2 As2 Mn4 71.89(4) 1_556 2
Cu2 As2 Mn4 71.89(4) . 2
Cu1 As2 La1 142.01(5) 2 1_556
Cu1 As2 La1 75.44(3) 2_556 1_556
Cu3 As2 La1 72.09(3) 3_565 1_556
Cu3 As2 La1 71.89(3) . 1_556
Cu2 As2 La1 70.98(3) 1_556 1_556
Cu2 As2 La1 134.51(4) . 1_556
Mn4 As2 La1 139.078(13) 2 1_556
Cu1 As2 La1 75.44(3) 2 .
Cu1 As2 La1 142.01(5) 2_556 .
Cu3 As2 La1 72.09(3) 3_565 .
Cu3 As2 La1 71.89(3) . .
Cu2 As2 La1 134.51(4) 1_556 .
Cu2 As2 La1 70.98(3) . .
Mn4 As2 La1 139.078(13) 2 .
La1 As2 La1 80.91(2) 1_556 .
Cu2 As3 Cu2 120.0 3 .
Cu2 As3 Cu2 120.0 3 2
Cu2 As3 Cu2 120.0 . 2
Cu2 As3 Mn4 70.70(4) 3 .
Cu2 As3 Mn4 69.15(4) . .
Cu2 As3 Mn4 133.36(2) 2 .
Cu2 As3 Mn4 69.15(4) 3 3_554
Cu2 As3 Mn4 133.36(2) . 3_554
Cu2 As3 Mn4 70.70(4) 2 3_554
Mn4 As3 Mn4 139.838(19) . 3_554
Cu2 As3 Mn4 133.36(2) 3 2
Cu2 As3 Mn4 70.70(4) . 2
Cu2 As3 Mn4 69.15(4) 2 2
Mn4 As3 Mn4 72.98(4) . 2
Mn4 As3 Mn4 139.838(19) 3_554 2
Cu2 As3 Mn4 133.36(2) 3 2_554
Cu2 As3 Mn4 70.70(4) . 2_554
Cu2 As3 Mn4 69.15(4) 2 2_554
Mn4 As3 Mn4 139.837(19) . 2_554
Mn4 As3 Mn4 72.98(4) 3_554 2_554
Mn4 As3 Mn4 93.26(5) 2 2_554
Cu2 As3 Mn4 70.70(4) 3 1_554
Cu2 As3 Mn4 69.15(4) . 1_554
Cu2 As3 Mn4 133.36(2) 2 1_554
Mn4 As3 Mn4 93.26(5) . 1_554
Mn4 As3 Mn4 72.98(4) 3_554 1_554
Mn4 As3 Mn4 139.837(19) 2 1_554
Mn4 As3 Mn4 72.98(4) 2_554 1_554
Cu2 As3 Mn4 69.15(4) 3 3
Cu2 As3 Mn4 133.36(2) . 3
Cu2 As3 Mn4 70.70(4) 2 3
Mn4 As3 Mn4 72.98(4) . 3
Mn4 As3 Mn4 93.26(5) 3_554 3
Mn4 As3 Mn4 72.98(4) 2 3
Mn4 As3 Mn4 139.837(19) 2_554 3
Mn4 As3 Mn4 139.838(19) 1_554 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 As2 3.0974(7) 3_565
La1 As2 3.0974(7) 3_564
La1 As2 3.0975(7) .
La1 As2 3.0975(7) 1_554
La1 As2 3.0975(7) 2_665
La1 As2 3.0975(7) 2_664
La1 Cu2 3.3040(12) 2_665
La1 Cu2 3.3040(12) .
La1 Cu2 3.3041(12) 3_565
La1 Cu3 3.3361(9) 3_564
La1 Cu3 3.3361(9) 2_665
La1 Cu3 3.3361(9) 3_565
La2 As1 3.0773(7) 2_655
La2 As1 3.0773(7) 2_656
La2 As1 3.0774(7) 3_666
La2 As1 3.0774(7) 3_665
La2 As1 3.0774(7) .
La2 As1 3.0774(7) 1_556
La2 Cu1 3.3166(9) 3_666
La2 Cu1 3.3166(9) 3_665
La2 Cu1 3.3167(9) .
La2 Cu1 3.3167(9) 1_556
La2 Cu1 3.3167(9) 2_656
La2 Cu1 3.3167(9) 2_655
Cu1 As1 2.4944(15) .
Cu1 As1 2.5031(16) 2_655
Cu1 As2 2.5087(9) 3_554
Cu1 As2 2.5087(9) 3
Cu1 Cu2 2.6467(16) 3
Cu1 Cu3 2.9726(10) 2_655
Cu1 Cu3 2.9726(10) 2_654
Cu1 Mn4 3.0469(15) 1_554
Cu1 Mn4 3.0469(15) .
Cu1 La2 3.3167(9) 1_554
Cu1 La1 3.4613(12) 1_545
Cu2 As3 2.4456(12) .
Cu2 As1 2.4759(14) .
Cu2 As2 2.5396(9) 1_554
Cu2 As2 2.5396(9) .
Cu2 Cu1 2.6467(16) 2
Cu2 Cu3 2.7549(11) 1_554
Cu2 Cu3 2.7549(11) .
Cu2 Mn4 2.9682(15) .
Cu2 Mn4 2.9682(15) 1_554
Cu2 Mn4 3.0256(15) 2_554
Cu2 Mn4 3.0256(15) 2
Cu3 As1 2.4918(9) 1_556
Cu3 As1 2.4918(9) .
Cu3 As2 2.5154(16) 2_665
Cu3 As2 2.5324(14) .
Cu3 Cu2 2.7549(11) 1_556
Cu3 Mn4 2.780(2) .
Cu3 Cu1 2.9726(10) 3_666
Cu3 Cu1 2.9726(10) 3_665
Cu3 La1 3.3361(9) 1_556
Mn4 As2 2.6139(18) 3
Mn4 As3 2.7646(11) .
Mn4 As3 2.7646(11) 1_556
Mn4 As1 2.8125(14) 1_556
Mn4 As1 2.8125(14) .
Mn4 Cu2 2.9683(15) 1_556
Mn4 Cu2 3.0255(15) 3
Mn4 Cu2 3.0255(15) 3_556
Mn4 Cu1 3.0469(15) 1_556
As1 Cu3 2.4918(9) 1_554
As1 Cu1 2.5031(16) 3_665
As1 Mn4 2.8125(14) 1_554
As1 La2 3.0773(7) 1_554
As2 Cu1 2.5087(9) 2
As2 Cu1 2.5087(9) 2_556
As2 Cu3 2.5154(16) 3_565
As2 Cu2 2.5395(9) 1_556
As2 Mn4 2.6139(18) 2
As2 La1 3.0975(7) 1_556
As3 Cu2 2.4456(12) 3
As3 Cu2 2.4456(12) 2
As3 Mn4 2.7646(11) 3_554
As3 Mn4 2.7646(11) 2
As3 Mn4 2.7646(11) 2_554
As3 Mn4 2.7646(11) 1_554
As3 Mn4 2.7646(11) 3
