#------------------------------------------------------------------------------
#$Date: 2021-06-21 11:06:58 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563627.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_1563627
loop_
_publ_author_name
'Zubkov, Vladimir G.'
'Tarakina, Nadezda V.'
'Leonidov, Ivan I.'
'Tyutyunnik, Alexander P.'
'Surat, Ludmila L.'
'Melkozerova, Marina A.'
'Zabolotskaya, Elena V.'
'Kellerman, Dina G.'
_publ_section_title
;
 Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or
 Y; M=Ca, Mn, Zn
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1016/j.jssc.2010.03.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Eu2 Ge4 Mn O12'
_chemical_formula_weight         841.21
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.97888(11)
_cell_length_b                   9.97888
_cell_length_c                   5.00845(7)
_cell_volume                     498.732(9)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_spec/detc         '? 1_pd_spec_size_axial ?'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5750
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.96983
_pd_proc_2theta_range_min        4.98983
_pd_proc_info_datetime           2010-02-27T11:35:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    3266.37     2:   -833.062     3:    390.001     4:   -345.265    
      5:    57.0006     6:    27.3297     7:   -17.6007     8:    1.91743    
      9:   -1.43540    10:    3.04858    11:    11.7409    12:   -8.28152    
     13:   -11.3134    14:    20.4094    15:  -0.592722    16:   -8.32120    
     17:    13.2726    18:   -2.98657    19:    5.74906    20:    1.30941    
     21:   -10.1543    22:    16.7452    23:   -11.3283    24:  -0.881593    
     25:    2.68543    26:   -5.99212    27:    8.41185    28:   -10.6541    
     29:  -0.422321    30:    10.2347    31:   -12.3845    32:   0.643073    
     33:   -7.12561    34:   -2.61105    35:    4.95422    36:   -3.57021    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    2.319 #2(GV)   =  -14.900 #3(GW)   =   23.023
 #4(LX)   =    2.698 #5(LY)   =    9.215 #6(trns) =    0.000
 #7(asym) =   0.6047 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0146
_pd_proc_ls_prof_wR_expected     0.0175
_pd_proc_ls_prof_wR_factor       0.0185
_pd_proc_number_of_points        5750
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.01731
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         7.056
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             209
_cod_data_source_file            EU2MNGE4O12.cif
_cod_data_source_block           EU2MNGE4O12_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (115 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (66 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        498.732(15)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Eu2.00 Ge4 Mn1.00 O12'
_cod_database_code               1563627
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/2,+x,+z
3 -x+1/2,-y+1/2,+z
4 +y,-x+1/2,+z
5 -x,+y+1/2,+z
6 -y,-x,+z
7 +x+1/2,-y,+z
8 +y+1/2,+x+1/2,+z
-1 -x,-y,-z
-2 +y+1/2,-x,-z
-3 +x+1/2,+y+1/2,-z
-4 -y,+x+1/2,-z
-5 +x,-y+1/2,-z
-6 +y,+x,-z
-7 -x+1/2,+y,-z
-8 -y+1/2,-x+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn 0.0 0.0 0.5 0.5 Uiso 0.0238(10) 4
Eu Eu1 0.0 0.0 0.5 0.5 Uiso 0.0238(10) 4
Eu Eu2 0.25 0.25 0.5 1.0 Uiso 0.0154(12) 2
Ge GE 0.97646(21) 0.25 0.0 1.0 Uiso 0.0210(10) 8
O O1 0.1324(8) 0.8676(8) 0.8440(20) 1.0 Uiso 0.021(4) 8
O O2 0.1694(8) 0.0625(7) 0.2515(15) 1.0 Uiso 0.0153(26) 16
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Mn 2.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410
83.7543 1.08960 International_Tables_Vol_C
Eu 4.0 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C
Ge 8.0 0.000 0.000 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300
54.7625 2.13130 International_Tables_Vol_C
O 24.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O2 96.72(34) 1_555 . 6_555 n
O2 Mn O2 180.0 1_555 . -1_556 n
O2 Mn O2 83.28(34) 1_555 . -6_556 n
O2 Mn O2 83.28(34) 6_555 . -1_556 n
O2 Mn O2 180.0 6_555 . -6_556 n
O2 Mn O2 96.72(34) -1_556 . -6_556 n
Eu2 Eu1 Eu2 179.972 1_555 . 5_545 n
Eu2 Eu1 O1 89.9989 1_555 . 1_545 n
Eu2 Eu1 O1 90.0011 1_555 . -1_566 n
Eu2 Eu1 O2 41.64(17) 1_555 . 1_555 n
Eu2 Eu1 O2 138.36(17) 1_555 . 6_555 n
Eu2 Eu1 O2 138.36(17) 1_555 . -1_556 n
Eu2 Eu1 O2 41.64(17) 1_555 . -6_556 n
Eu2 Eu1 O1 90.0011 5_545 . 1_545 n
Eu2 Eu1 O1 89.9989 5_545 . -1_566 n
Eu2 Eu1 O2 138.36(17) 5_545 . 1_555 n
Eu2 Eu1 O2 41.64(17) 5_545 . 6_555 n
Eu2 Eu1 O2 41.64(17) 5_545 . -1_556 n
Eu2 Eu1 O2 138.36(17) 5_545 . -6_556 n
O1 Eu1 O1 179.9657 1_545 . -1_566 n
O1 Eu1 O2 97.60(26) 1_545 . 1_555 n
O1 Eu1 O2 97.60(26) 1_545 . 6_555 n
O1 Eu1 O2 82.40(26) 1_545 . -1_556 n
O1 Eu1 O2 82.40(26) 1_545 . -6_556 n
O1 Eu1 O2 82.40(26) -1_566 . 1_555 n
O1 Eu1 O2 82.40(26) -1_566 . 6_555 n
O1 Eu1 O2 97.60(26) -1_566 . -1_556 n
O1 Eu1 O2 97.60(26) -1_566 . -6_556 n
O2 Eu1 O2 96.72(34) 1_555 . 6_555 n
O2 Eu1 O2 180.0 1_555 . -1_556 n
O2 Eu1 O2 83.28(34) 1_555 . -6_556 n
O2 Eu1 O2 83.28(34) 6_555 . -1_556 n
O2 Eu1 O2 180.0 6_555 . -6_556 n
O2 Eu1 O2 96.72(34) -1_556 . -6_556 n
Eu1 Eu2 Eu1 90.0 1_555 . 2_555 n
Eu1 Eu2 Eu1 179.972 1_555 . 3_555 n
Eu1 Eu2 Eu1 90.0 1_555 . 4_555 n
Eu1 Eu2 O2 37.57(20) 1_555 . 1_555 n
Eu1 Eu2 O2 108.42(15) 1_555 . 2_555 n
Eu1 Eu2 O2 142.43(20) 1_555 . 3_555 n
Eu1 Eu2 O2 71.58(15) 1_555 . 4_555 n
Eu1 Eu2 O2 108.42(15) 1_555 . -5_456 n
Eu1 Eu2 O2 37.57(20) 1_555 . -6_556 n
Eu1 Eu2 O2 71.58(15) 1_555 . -7_546 n
Eu1 Eu2 O2 142.43(20) 1_555 . -8_556 n
Eu1 Eu2 Eu1 90.0 2_555 . 3_555 n
Eu1 Eu2 Eu1 180.0 2_555 . 4_555 n
Eu1 Eu2 O2 71.58(15) 2_555 . 1_555 n
Eu1 Eu2 O2 37.57(20) 2_555 . 2_555 n
Eu1 Eu2 O2 108.42(15) 2_555 . 3_555 n
Eu1 Eu2 O2 142.43(20) 2_555 . 4_555 n
Eu1 Eu2 O2 142.43(20) 2_555 . -5_456 n
Eu1 Eu2 O2 108.42(15) 2_555 . -6_556 n
Eu1 Eu2 O2 37.57(20) 2_555 . -7_546 n
Eu1 Eu2 O2 71.58(15) 2_555 . -8_556 n
Eu1 Eu2 Eu1 90.0 3_555 . 4_555 n
Eu1 Eu2 O2 142.43(20) 3_555 . 1_555 n
Eu1 Eu2 O2 71.58(15) 3_555 . 2_555 n
Eu1 Eu2 O2 37.57(20) 3_555 . 3_555 n
Eu1 Eu2 O2 108.42(15) 3_555 . 4_555 n
Eu1 Eu2 O2 71.58(15) 3_555 . -5_456 n
Eu1 Eu2 O2 142.43(20) 3_555 . -6_556 n
Eu1 Eu2 O2 108.42(15) 3_555 . -7_546 n
Eu1 Eu2 O2 37.57(20) 3_555 . -8_556 n
Eu1 Eu2 O2 108.42(15) 4_555 . 1_555 n
Eu1 Eu2 O2 142.43(20) 4_555 . 2_555 n
Eu1 Eu2 O2 71.58(15) 4_555 . 3_555 n
Eu1 Eu2 O2 37.57(20) 4_555 . 4_555 n
Eu1 Eu2 O2 37.57(20) 4_555 . -5_456 n
Eu1 Eu2 O2 71.58(15) 4_555 . -6_556 n
Eu1 Eu2 O2 142.43(20) 4_555 . -7_546 n
Eu1 Eu2 O2 108.42(15) 4_555 . -8_556 n
O2 Eu2 O2 74.22(18) 1_555 . 2_555 n
O2 Eu2 O2 117.1(4) 1_555 . 3_555 n
O2 Eu2 O2 74.22(18) 1_555 . 4_555 n
O2 Eu2 O2 140.60(34) 1_555 . -5_456 n
O2 Eu2 O2 75.1(4) 1_555 . -6_556 n
O2 Eu2 O2 76.77(33) 1_555 . -7_546 n
O2 Eu2 O2 143.17(30) 1_555 . -8_556 n
O2 Eu2 O2 74.22(18) 2_555 . 3_555 n
O2 Eu2 O2 117.1(4) 2_555 . 4_555 n
O2 Eu2 O2 143.17(30) 2_555 . -5_456 n
O2 Eu2 O2 140.60(34) 2_555 . -6_556 n
O2 Eu2 O2 75.1(4) 2_555 . -7_546 n
O2 Eu2 O2 76.77(33) 2_555 . -8_556 n
O2 Eu2 O2 74.22(18) 3_555 . 4_555 n
O2 Eu2 O2 76.77(33) 3_555 . -5_456 n
O2 Eu2 O2 143.17(30) 3_555 . -6_556 n
O2 Eu2 O2 140.60(34) 3_555 . -7_546 n
O2 Eu2 O2 75.1(4) 3_555 . -8_556 n
O2 Eu2 O2 75.1(4) 4_555 . -5_456 n
O2 Eu2 O2 76.77(33) 4_555 . -6_556 n
O2 Eu2 O2 143.17(30) 4_555 . -7_546 n
O2 Eu2 O2 140.60(34) 4_555 . -8_556 n
O2 Eu2 O2 74.22(18) -5_456 . -6_556 n
O2 Eu2 O2 117.1(4) -5_456 . -7_546 n
O2 Eu2 O2 74.22(18) -5_456 . -8_556 n
O2 Eu2 O2 74.22(18) -6_556 . -7_546 n
O2 Eu2 O2 117.1(4) -6_556 . -8_556 n
O2 Eu2 O2 74.22(18) -7_546 . -8_556 n
O1 GE O1 104.8(7) 4_554 . -1_666 n
O1 GE O2 108.5(5) 4_554 . 4_655 n
O1 GE O2 106.9(4) 4_554 . -6_655 n
O1 GE O2 106.9(4) -1_666 . 4_655 n
O1 GE O2 108.5(5) -1_666 . -6_655 n
O2 GE O2 120.2(6) 4_655 . -6_655 n
Eu1 O1 GE 108.9(4) 1_565 . 2_556 n
Eu1 O1 GE 108.9(4) 1_565 . 5_656 n
GE O1 GE 127.7(6) 2_556 . 5_656 n
Mn O2 Eu1 0.0 1_555 . 1_555 n
Mn O2 Eu2 100.79(26) 1_555 . 1_555 n
Mn O2 GE 129.3(4) 1_555 . 2_545 n
Eu1 O2 Eu2 100.79(26) 1_555 . 1_555 n
Eu1 O2 GE 129.3(4) 1_555 . 2_545 n
Eu2 O2 GE 127.9(5) 1_555 . 2_545 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Eu2 3.52807(4) . 1_555 n
Mn Eu2 3.52807(4) . 5_545 n
Mn O1 2.541(10) . 1_545 n
Mn O1 2.541(10) . -1_566 n
Mn O2 2.190(9) . 1_555 n
Mn O2 2.190(9) . 6_555 n
Mn O2 2.190(9) . -1_556 n
Mn O2 2.190(9) . -6_556 n
Eu1 Eu2 3.52807(4) . 1_555 n
Eu1 Eu2 3.52807(4) . 5_545 n
Eu1 GE 3.54259(14) . 1_455 n
Eu1 GE 3.54259(14) . 1_456 n
Eu1 GE 3.54259(14) . 2_545 n
Eu1 GE 3.54259(14) . 2_546 n
Eu1 GE 3.54259(14) . 5_645 n
Eu1 GE 3.54259(14) . 5_646 n
Eu1 GE 3.54259(14) . 6_565 n
Eu1 GE 3.54259(14) . 6_566 n
Eu1 O1 2.541(10) . 1_545 n
Eu1 O1 2.541(10) . -1_566 n
Eu1 O2 2.190(9) . 1_555 n
Eu1 O2 2.190(9) . 6_555 n
Eu1 O2 2.190(9) . -1_556 n
Eu1 O2 2.190(9) . -6_556 n
Eu2 Mn 3.52807(4) . 1_555 n
Eu2 Mn 3.52807(4) . 2_555 n
Eu2 Mn 3.52807(4) . 3_555 n
Eu2 Mn 3.52807(4) . 4_555 n
Eu2 Eu1 3.52807(4) . 1_555 n
Eu2 Eu1 3.52807(4) . 2_555 n
Eu2 Eu1 3.52807(4) . 3_555 n
Eu2 Eu1 3.52807(4) . 4_555 n
Eu2 GE 3.7043(16) . 1_455 n
Eu2 GE 3.7043(16) . 1_456 n
Eu2 GE 3.7043(16) . 2_545 n
Eu2 GE 3.7043(16) . 2_546 n
Eu2 GE 3.7043(16) . 3_655 n
Eu2 GE 3.7043(16) . 3_656 n
Eu2 GE 3.7043(16) . 4_565 n
Eu2 GE 3.7043(16) . 4_566 n
Eu2 O2 2.386(7) . 1_555 n
Eu2 O2 2.386(7) . 2_555 n
Eu2 O2 2.386(7) . 3_555 n
Eu2 O2 2.386(7) . 4_555 n
Eu2 O2 2.386(7) . -5_556 n
Eu2 O2 2.386(7) . -6_556 n
Eu2 O2 2.386(7) . -7_556 n
Eu2 O2 2.386(7) . -8_556 n
GE Eu1 3.54259(14) . 1_654 n
GE Eu1 3.54259(14) . 1_655 n
GE Eu1 3.54259(14) . 4_654 n
GE Eu1 3.54259(14) . 4_655 n
GE Eu2 3.7043(16) . 1_654 n
GE Eu2 3.7043(16) . 1_655 n
GE O1 1.780(4) . 4_554 n
GE O1 1.780(4) . -1_666 n
GE O2 1.724(6) . 4_655 n
GE O2 1.724(6) . -6_655 n
O1 Mn 2.541(10) . 1_565 n
O1 Eu1 2.541(10) . 1_565 n
O1 GE 1.780(4) . 2_556 n
O1 GE 1.780(4) . 5_656 n
O2 Mn 2.190(9) . 1_555 n
O2 Eu1 2.190(9) . 1_555 n
O2 Eu2 2.386(7) . 1_555 n
O2 GE 1.724(6) . 2_545 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
4725.0 0.0002116 4827.81641 4827.81689
4914.0 0.0002035 4828.99609 4828.99609
4750.0 0.0002105 4830.02588 4830.02783
4804.0 0.0002082 4830.90674 4830.90771
4852.0 0.0002061 4831.64063 4831.64014
4938.0 0.0002025 4832.22852 4832.22900
4827.0 0.0002072 4832.67285 4832.67334
4934.0 0.0002027 4832.97510 4832.97461
4887.0 0.0002046 4833.13818 4833.13916
4823.0 0.0002073 4833.16553 4833.16504
4727.0 0.0002116 4833.05908 4833.05957
4863.0 0.0002056 4832.82275 4832.82275
4861.0 0.0002057 4832.45947 4832.45996
4853.0 0.0002061 4831.97314 4831.97266
4792.0 0.0002087 4831.36768 4831.36768
4797.0 0.0002085 4830.64648 4830.64697
4978.0 0.0002009 4829.81348 4829.81250
4765.0 0.0002099 4828.87207 4828.87207
4751.0 0.0002105 4827.82764 4827.82764
4790.0 0.0002088 4826.68311 4826.68359
4810.0 0.0002079 4825.44287 4825.44238
4915.0 0.0002035 4824.11133 4824.11035
4824.0 0.0002073 4822.69238 4822.69336
4695.0 0.0002130 4821.19043 4821.19092
4836.0 0.0002068 4819.60889 4819.60938
4776.0 0.0002094 4817.95264 4817.95215
4847.0 0.0002063 4816.22510 4816.22510
4834.0 0.0002069 4814.43066 4814.43018
4843.0 0.0002065 4812.57324 4812.57178
4691.0 0.0002132 4810.65674 4810.65625
4867.0 0.0002055 4808.68506 4808.68457
4736.0 0.0002111 4806.66162 4806.66260
4819.0 0.0002075 4804.59033 4804.58984
4839.0 0.0002067 4802.47510 4802.47412
4886.0 0.0002047 4800.31885 4800.31934
4809.0 0.0002079 4798.12549 4798.12695
4729.0 0.0002115 4795.89795 4795.89795
4905.0 0.0002039 4793.63965 4793.64014
4819.0 0.0002075 4791.35400 4791.35352
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2585.0 . . .
