#------------------------------------------------------------------------------
#$Date: 2021-06-21 11:19:46 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563629.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_1563629
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            'Gd2 Ge4 Mn O12'
_chemical_formula_weight         851.79
_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                   10.00312(7)
_cell_length_b                   10.00312
_cell_length_c                   5.01619(5)
_cell_volume                     501.932(6)
_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  1.74690
_exptl_absorpt_correction_T_min  1.30818
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.17334         0.0000    
Correction is refined.
;
_pd_calc_method                  'Rietveld Refinement'
_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        119.94141
_pd_proc_2theta_range_min        4.9614
_pd_proc_info_datetime           2010-02-27T11:53:49
_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:    5015.85     2:   -1690.27     3:    307.508     4:   -396.403    
      5:    77.1476     6:    3.37796     7:   -25.8235     8:    6.50512    
      9:    7.36469    10:   -14.0497    11:    29.4625    12:    7.73923    
     13:   -24.2619    14:    19.6779    15:   -7.26078    16:   -11.7098    
     17:    23.7947    18:   -24.1512    19:    8.48025    20:    10.7468    
     21:   -18.3731    22:    21.1174    23:   -19.3917    24:    2.38900    
     25:    6.04640    26:   -13.1556    27:    23.8126    28:   -17.9830    
     29:    7.69579    30:    8.22540    31:   -14.9378    32:    9.25939    
     33:   -3.16312    34:   -7.87816    35:    13.3682    36:   -5.41427    
;
_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)   =   13.355 #2(GV)   =  -14.900 #3(GW)   =   17.032
 #4(LX)   =    2.447 #5(LY)   =    7.263 #6(trns) =    0.000
 #7(asym) =   1.8829 #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        0.0116
_pd_proc_ls_prof_wR_expected     0.0139
_pd_proc_ls_prof_wR_factor       0.0149
_pd_proc_number_of_points        5750
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.01163
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         7.073
_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             210
_cod_data_source_file            GD2MNGE4O12.cif
_cod_data_source_block           GD2MNGE4O12_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 (50 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        501.932(10)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Gd2.00 Ge4 Mn1.00 O12'
_cod_database_code               1563629
_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 0.0319(13) 4
Gd Gd1 0.0 0.0 0.5 0.5 Uiso 0.0319(13) 4
Gd Gd2 0.25 0.25 0.5 1.0 Uiso 0.0265(14) 2
Ge GE 0.97578(15) 0.25 0.0 1.0 Uiso 0.0263(13) 8
O O1 0.1328(5) 0.8672(5) 0.8384(15) 1.0 Uiso 0.0203(29) 8
O O2 0.1685(5) 0.0593(5) 0.2524(11) 1.0 Uiso 0.0148(21) 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
Gd 4.0 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545
101.398 2.41960 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 95.53(24) 1_555 . 6_555 n
O2 Mn O2 180.0 1_555 . -1_556 n
O2 Mn O2 84.47(24) 1_555 . -6_556 n
O2 Mn O2 84.47(24) 6_555 . -1_556 n
O2 Mn O2 180.0 6_555 . -6_556 n
O2 Mn O2 95.53(24) -1_556 . -6_556 n
Gd2 Gd1 Gd2 180.0 1_555 . 5_545 n
Gd2 Gd1 O1 89.9989 1_555 . 1_545 n
Gd2 Gd1 O1 90.0011 1_555 . -1_566 n
Gd2 Gd1 O2 42.23(12) 1_555 . 1_555 n
Gd2 Gd1 O2 137.77(12) 1_555 . 6_555 n
Gd2 Gd1 O2 137.77(12) 1_555 . -1_556 n
Gd2 Gd1 O2 42.23(12) 1_555 . -6_556 n
Gd2 Gd1 O1 90.0011 5_545 . 1_545 n
Gd2 Gd1 O1 89.9989 5_545 . -1_566 n
Gd2 Gd1 O2 137.77(12) 5_545 . 1_555 n
Gd2 Gd1 O2 42.23(12) 5_545 . 6_555 n
Gd2 Gd1 O2 42.23(12) 5_545 . -1_556 n
Gd2 Gd1 O2 137.77(12) 5_545 . -6_556 n
O1 Gd1 O1 180.0 1_545 . -1_566 n
O1 Gd1 O2 96.84(19) 1_545 . 1_555 n
O1 Gd1 O2 96.84(19) 1_545 . 6_555 n
O1 Gd1 O2 83.16(19) 1_545 . -1_556 n
O1 Gd1 O2 83.16(19) 1_545 . -6_556 n
O1 Gd1 O2 83.16(19) -1_566 . 1_555 n
O1 Gd1 O2 83.16(19) -1_566 . 6_555 n
O1 Gd1 O2 96.84(19) -1_566 . -1_556 n
O1 Gd1 O2 96.84(19) -1_566 . -6_556 n
O2 Gd1 O2 95.53(24) 1_555 . 6_555 n
O2 Gd1 O2 180.0 1_555 . -1_556 n
O2 Gd1 O2 84.47(24) 1_555 . -6_556 n
O2 Gd1 O2 84.47(24) 6_555 . -1_556 n
O2 Gd1 O2 180.0 6_555 . -6_556 n
O2 Gd1 O2 95.53(24) -1_556 . -6_556 n
Gd1 Gd2 Gd1 90.0 1_555 . 2_555 n
Gd1 Gd2 Gd1 180.0 1_555 . 3_555 n
Gd1 Gd2 Gd1 90.0 1_555 . 4_555 n
Gd1 Gd2 O2 37.22(14) 1_555 . 1_555 n
Gd1 Gd2 O2 108.63(11) 1_555 . 2_555 n
Gd1 Gd2 O2 142.78(14) 1_555 . 3_555 n
Gd1 Gd2 O2 71.37(11) 1_555 . 4_555 n
Gd1 Gd2 O2 108.63(11) 1_555 . -5_456 n
Gd1 Gd2 O2 37.22(14) 1_555 . -6_556 n
Gd1 Gd2 O2 71.37(11) 1_555 . -7_546 n
Gd1 Gd2 O2 142.78(14) 1_555 . -8_556 n
Gd1 Gd2 Gd1 90.0 2_555 . 3_555 n
Gd1 Gd2 Gd1 180.0 2_555 . 4_555 n
Gd1 Gd2 O2 71.37(11) 2_555 . 1_555 n
Gd1 Gd2 O2 37.22(14) 2_555 . 2_555 n
Gd1 Gd2 O2 108.63(11) 2_555 . 3_555 n
Gd1 Gd2 O2 142.78(14) 2_555 . 4_555 n
Gd1 Gd2 O2 142.78(14) 2_555 . -5_456 n
Gd1 Gd2 O2 108.63(11) 2_555 . -6_556 n
Gd1 Gd2 O2 37.22(14) 2_555 . -7_546 n
Gd1 Gd2 O2 71.37(11) 2_555 . -8_556 n
Gd1 Gd2 Gd1 90.0 3_555 . 4_555 n
Gd1 Gd2 O2 142.78(14) 3_555 . 1_555 n
Gd1 Gd2 O2 71.37(11) 3_555 . 2_555 n
Gd1 Gd2 O2 37.22(14) 3_555 . 3_555 n
Gd1 Gd2 O2 108.63(11) 3_555 . 4_555 n
Gd1 Gd2 O2 71.37(11) 3_555 . -5_456 n
Gd1 Gd2 O2 142.78(14) 3_555 . -6_556 n
Gd1 Gd2 O2 108.63(11) 3_555 . -7_546 n
Gd1 Gd2 O2 37.22(14) 3_555 . -8_556 n
Gd1 Gd2 O2 108.63(11) 4_555 . 1_555 n
Gd1 Gd2 O2 142.78(14) 4_555 . 2_555 n
Gd1 Gd2 O2 71.37(11) 4_555 . 3_555 n
Gd1 Gd2 O2 37.22(14) 4_555 . 4_555 n
Gd1 Gd2 O2 37.22(14) 4_555 . -5_456 n
Gd1 Gd2 O2 71.37(11) 4_555 . -6_556 n
Gd1 Gd2 O2 142.78(14) 4_555 . -7_546 n
Gd1 Gd2 O2 108.63(11) 4_555 . -8_556 n
O2 Gd2 O2 74.70(12) 1_555 . 2_555 n
O2 Gd2 O2 118.19(27) 1_555 . 3_555 n
O2 Gd2 O2 74.70(12) 1_555 . 4_555 n
O2 Gd2 O2 140.59(23) 1_555 . -5_456 n
O2 Gd2 O2 74.44(27) 1_555 . -6_556 n
O2 Gd2 O2 75.81(23) 1_555 . -7_546 n
O2 Gd2 O2 142.73(21) 1_555 . -8_556 n
O2 Gd2 O2 74.70(12) 2_555 . 3_555 n
O2 Gd2 O2 118.19(27) 2_555 . 4_555 n
O2 Gd2 O2 142.73(21) 2_555 . -5_456 n
O2 Gd2 O2 140.59(23) 2_555 . -6_556 n
O2 Gd2 O2 74.44(27) 2_555 . -7_546 n
O2 Gd2 O2 75.81(23) 2_555 . -8_556 n
O2 Gd2 O2 74.70(12) 3_555 . 4_555 n
O2 Gd2 O2 75.81(23) 3_555 . -5_456 n
O2 Gd2 O2 142.73(21) 3_555 . -6_556 n
O2 Gd2 O2 140.59(23) 3_555 . -7_546 n
O2 Gd2 O2 74.44(27) 3_555 . -8_556 n
O2 Gd2 O2 74.44(27) 4_555 . -5_456 n
O2 Gd2 O2 75.81(23) 4_555 . -6_556 n
O2 Gd2 O2 142.73(21) 4_555 . -7_546 n
O2 Gd2 O2 140.59(23) 4_555 . -8_556 n
O2 Gd2 O2 74.70(12) -5_456 . -6_556 n
O2 Gd2 O2 118.19(27) -5_456 . -7_546 n
O2 Gd2 O2 74.70(12) -5_456 . -8_556 n
O2 Gd2 O2 74.70(12) -6_556 . -7_546 n
O2 Gd2 O2 118.19(27) -6_556 . -8_556 n
O2 Gd2 O2 74.70(12) -7_546 . -8_556 n
O1 GE O1 105.4(5) 4_554 . -1_666 n
O1 GE O2 108.48(34) 4_554 . 4_655 n
O1 GE O2 105.73(30) 4_554 . -6_655 n
O1 GE O2 105.73(30) -1_666 . 4_655 n
O1 GE O2 108.48(34) -1_666 . -6_655 n
O2 GE O2 122.0(4) 4_655 . -6_655 n
Gd1 O1 GE 109.17(24) 1_565 . 2_556 n
Gd1 O1 GE 109.16(24) 1_565 . 5_656 n
GE O1 GE 126.1(4) 2_556 . 5_656 n
Mn O2 Gd1 0.0 1_555 . 1_555 n
Mn O2 Gd2 100.55(18) 1_555 . 1_555 n
Mn O2 GE 130.86(29) 1_555 . 2_545 n
Gd1 O2 Gd2 100.55(18) 1_555 . 1_555 n
Gd1 O2 GE 130.86(29) 1_555 . 2_545 n
Gd2 O2 GE 126.92(30) 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 O1 2.532(7) . 1_545 n
Mn O1 2.532(7) . -1_566 n
Mn O2 2.176(6) . 1_555 n
Mn O2 2.176(6) . 6_555 n
Mn O2 2.176(6) . -1_556 n
Mn O2 2.176(6) . -6_556 n
Gd1 Gd2 3.536640(30) . 1_555 n
Gd1 Gd2 3.536640(30) . 5_545 n
Gd1 GE 3.55009(10) . 1_455 n
Gd1 GE 3.55009(10) . 1_456 n
Gd1 GE 3.55009(10) . 2_545 n
Gd1 GE 3.55009(10) . 2_546 n
Gd1 GE 3.55009(10) . 5_645 n
Gd1 GE 3.55009(10) . 5_646 n
Gd1 GE 3.55009(10) . 6_565 n
Gd1 GE 3.55009(10) . 6_566 n
Gd1 O1 2.532(7) . 1_545 n
Gd1 O1 2.532(7) . -1_566 n
Gd1 O2 2.176(6) . 1_555 n
Gd1 O2 2.176(6) . 6_555 n
Gd1 O2 2.176(6) . -1_556 n
Gd1 O2 2.176(6) . -6_556 n
Gd2 Gd1 3.536640(30) . 1_555 n
Gd2 Gd1 3.536640(30) . 2_555 n
Gd2 Gd1 3.536640(30) . 3_555 n
Gd2 Gd1 3.536640(30) . 4_555 n
Gd2 O2 2.418(5) . 1_555 n
Gd2 O2 2.418(5) . 2_555 n
Gd2 O2 2.418(5) . 3_555 n
Gd2 O2 2.418(5) . 4_555 n
Gd2 O2 2.418(5) . -5_556 n
Gd2 O2 2.418(5) . -6_556 n
Gd2 O2 2.418(5) . -7_556 n
Gd2 O2 2.418(5) . -8_556 n
GE Gd1 3.55009(10) . 1_654 n
GE Gd1 3.55009(10) . 1_655 n
GE Gd1 3.55009(10) . 4_654 n
GE Gd1 3.55009(10) . 4_655 n
GE O1 1.7918(33) . 4_554 n
GE O1 1.7919(33) . -1_666 n
GE O2 1.722(5) . 4_655 n
GE O2 1.722(5) . -6_655 n
O1 Mn 2.532(7) . 1_565 n
O1 Gd1 2.532(7) . 1_565 n
O1 GE 1.7918(33) . 2_556 n
O1 GE 1.7919(33) . 5_656 n
O2 Mn 2.176(6) . 1_555 n
O2 Gd1 2.176(6) . 1_555 n
O2 Gd2 2.418(5) . 1_555 n
O2 GE 1.722(5) . 2_545 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
7442.0 0.0001344 7499.29541 7499.29541
7378.0 0.0001355 7487.97119 7487.97119
7530.0 0.0001328 7477.70068 7477.70117
7526.0 0.0001329 7468.40479 7468.40527
7457.0 0.0001341 7460.00879 7460.00879
7545.0 0.0001325 7452.44141 7452.44141
7453.0 0.0001342 7445.63574 7445.63574
7499.0 0.0001334 7439.52881 7439.52930
7303.0 0.0001369 7434.06201 7434.06250
7345.0 0.0001361 7429.17920 7429.17969
7361.0 0.0001359 7424.82813 7424.82861
7329.0 0.0001364 7420.95947 7420.95996
7425.0 0.0001347 7417.52734 7417.52734
7402.0 0.0001351 7414.48828 7414.48828
7571.0 0.0001321 7411.80176 7411.80225
7430.0 0.0001346 7409.43018 7409.43066
7382.0 0.0001355 7407.33838 7407.33838
7416.0 0.0001348 7405.49268 7405.49316
7484.0 0.0001336 7403.86328 7403.86377
7519.0 0.0001330 7402.42139 7402.42139
7390.0 0.0001353 7401.14014 7401.14014
7519.0 0.0001330 7399.99512 7399.99561
7494.0 0.0001334 7398.96387 7398.96387
7387.0 0.0001354 7398.02490 7398.02490
7356.0 0.0001359 7397.15918 7397.15918
7443.0 0.0001344 7396.34863 7396.34863
7348.0 0.0001361 7395.57715 7395.57715
7410.0 0.0001350 7394.82959 7394.82959
7468.0 0.0001339 7394.09229 7394.09229
7507.0 0.0001332 7393.35303 7393.35303
7485.0 0.0001336 7392.60010 7392.60059
7212.0 0.0001387 7391.82373 7391.82422
7487.0 0.0001336 7391.01514 7391.01514
7358.0 0.0001359 7390.16504 7390.16553
7397.0 0.0001352 7389.26709 7389.26709
7263.0 0.0001377 7388.31494 7388.31494
7436.0 0.0001345 7387.30225 7387.30225
7309.0 0.0001368 7386.22461 7386.22461
7330.0 0.0001364 7385.07813 7385.07813
7315.0 0.0001367 7383.85840 7383.85840
7281.0 0.0001373 7382.56348 7382.56348
7408.0 0.0001350 7381.18994 7381.18994
7455.0 0.0001341 7379.73730 7379.73730
7496.0 0.0001334 7378.20313 7378.20313
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3336.0 . . .
