#------------------------------------------------------------------------------
#$Date: 2021-06-21 10:56:04 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563623.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_1563623
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            'Dy2 Ge4 Mn O12'
_chemical_formula_weight         862.29
_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                   9.92087(10)
_cell_length_b                   9.92087
_cell_length_c                   4.98655(7)
_cell_volume                     490.795(8)
_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  13.69339
_exptl_absorpt_correction_T_min  3.46312
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.80138         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        119.93658
_pd_proc_2theta_range_min        4.95658
_pd_proc_info_datetime           2010-02-27T11:59:29
_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:    3810.92     2:   -1327.00     3:    712.523     4:   -438.783    
      5:    85.6618     6:    24.5440     7:   -37.6369     8:    26.5699    
      9:    2.07754    10:   -13.8320    11:    23.2520    12:   -1.85608    
     13:   -14.0681    14:    10.6833    15:   -11.8603    16:   -5.94656    
     17:    24.0799    18:   -12.8522    19:   -4.98703    20:    8.34783    
     21:   -24.2404    22:    29.0259    23:   -17.6821    24:    2.66075    
     25:  -0.752872    26:   -12.5177    27:    9.97974    28:   -16.3326    
     29:    5.07621    30:    10.5100    31:   -14.6556    32:    13.2731    
     33:   -5.48936    34:   -2.51771    35:    5.42023    36:   -7.94811    
;
_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)   =   23.479 #2(GV)   =  -14.900 #3(GW)   =   19.700
 #4(LX)   =    3.322 #5(LY)   =    7.675 #6(trns) =    0.000
 #7(asym) =   1.4201 #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        0.0154
_pd_proc_ls_prof_wR_expected     0.0162
_pd_proc_ls_prof_wR_factor       0.0228
_pd_proc_number_of_points        5750
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03127
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         7.015
_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             204
_cod_data_source_file            DY2MNGE4O12.cif
_cod_data_source_block           DY2MNGE4O12_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        490.794(14)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Dy2.00 Ge4 Mn1.00 O12'
_cod_database_code               1563623
_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 0.0417(14) 4
Dy Dy1 0.0 0.0 0.5 0.5 Uiso 0.0417(14) 4
Dy Dy2 0.25 0.25 0.5 1.0 Uiso 0.0375(16) 2
Ge GE 0.97798(18) 0.25 0.0 1.0 Uiso 0.0359(14) 8
O O1 0.1316(6) 0.8684(6) 0.8421(16) 1.0 Uiso 0.0137(29) 8
O O2 0.1698(7) 0.0624(6) 0.2541(13) 1.0 Uiso 0.0243(24) 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
Dy 4.0 0.000 0.000 26.5070 2.18020 17.6383 0.20217 14.5596 12.1899 2.96577
111.874 4.29728 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 97.06(30) 1_555 . 6_555 n
O2 Mn O2 180.0 1_555 . -1_556 n
O2 Mn O2 82.94(30) 1_555 . -6_556 n
O2 Mn O2 82.94(30) 6_555 . -1_556 n
O2 Mn O2 180.0 6_555 . -6_556 n
O2 Mn O2 97.06(30) -1_556 . -6_556 n
Dy2 Dy1 Dy2 180.0 1_555 . 5_545 n
Dy2 Dy1 O1 89.9992 1_555 . 1_545 n
Dy2 Dy1 O1 90.0008 1_555 . -1_566 n
Dy2 Dy1 O2 41.47(15) 1_555 . 1_555 n
Dy2 Dy1 O2 138.53(15) 1_555 . 6_555 n
Dy2 Dy1 O2 138.53(15) 1_555 . -1_556 n
Dy2 Dy1 O2 41.47(15) 1_555 . -6_556 n
Dy2 Dy1 O1 90.0008 5_545 . 1_545 n
Dy2 Dy1 O1 89.9992 5_545 . -1_566 n
Dy2 Dy1 O2 138.53(15) 5_545 . 1_555 n
Dy2 Dy1 O2 41.47(15) 5_545 . 6_555 n
Dy2 Dy1 O2 41.47(15) 5_545 . -1_556 n
Dy2 Dy1 O2 138.53(15) 5_545 . -6_556 n
O1 Dy1 O1 180.0 1_545 . -1_566 n
O1 Dy1 O2 97.37(22) 1_545 . 1_555 n
O1 Dy1 O2 97.37(22) 1_545 . 6_555 n
O1 Dy1 O2 82.63(22) 1_545 . -1_556 n
O1 Dy1 O2 82.63(22) 1_545 . -6_556 n
O1 Dy1 O2 82.63(22) -1_566 . 1_555 n
O1 Dy1 O2 82.63(22) -1_566 . 6_555 n
O1 Dy1 O2 97.37(22) -1_566 . -1_556 n
O1 Dy1 O2 97.37(22) -1_566 . -6_556 n
O2 Dy1 O2 97.06(30) 1_555 . 6_555 n
O2 Dy1 O2 180.0 1_555 . -1_556 n
O2 Dy1 O2 82.94(30) 1_555 . -6_556 n
O2 Dy1 O2 82.94(30) 6_555 . -1_556 n
O2 Dy1 O2 180.0 6_555 . -6_556 n
O2 Dy1 O2 97.06(30) -1_556 . -6_556 n
Dy1 Dy2 Dy1 90.0 1_555 . 2_555 n
Dy1 Dy2 Dy1 180.0 1_555 . 3_555 n
Dy1 Dy2 Dy1 90.0 1_555 . 4_555 n
Dy1 Dy2 O2 37.45(17) 1_555 . 1_555 n
Dy1 Dy2 O2 108.56(13) 1_555 . 2_555 n
Dy1 Dy2 O2 142.55(17) 1_555 . 3_555 n
Dy1 Dy2 O2 71.44(13) 1_555 . 4_555 n
Dy1 Dy2 O2 108.56(13) 1_555 . -5_456 n
Dy1 Dy2 O2 37.45(17) 1_555 . -6_556 n
Dy1 Dy2 O2 71.44(13) 1_555 . -7_546 n
Dy1 Dy2 O2 142.55(17) 1_555 . -8_556 n
Dy1 Dy2 Dy1 90.0 2_555 . 3_555 n
Dy1 Dy2 Dy1 180.0 2_555 . 4_555 n
Dy1 Dy2 O2 71.44(13) 2_555 . 1_555 n
Dy1 Dy2 O2 37.45(17) 2_555 . 2_555 n
Dy1 Dy2 O2 108.56(13) 2_555 . 3_555 n
Dy1 Dy2 O2 142.55(17) 2_555 . 4_555 n
Dy1 Dy2 O2 142.55(17) 2_555 . -5_456 n
Dy1 Dy2 O2 108.56(13) 2_555 . -6_556 n
Dy1 Dy2 O2 37.45(17) 2_555 . -7_546 n
Dy1 Dy2 O2 71.44(13) 2_555 . -8_556 n
Dy1 Dy2 Dy1 90.0 3_555 . 4_555 n
Dy1 Dy2 O2 142.55(17) 3_555 . 1_555 n
Dy1 Dy2 O2 71.44(13) 3_555 . 2_555 n
Dy1 Dy2 O2 37.45(17) 3_555 . 3_555 n
Dy1 Dy2 O2 108.56(13) 3_555 . 4_555 n
Dy1 Dy2 O2 71.44(13) 3_555 . -5_456 n
Dy1 Dy2 O2 142.55(17) 3_555 . -6_556 n
Dy1 Dy2 O2 108.56(13) 3_555 . -7_546 n
Dy1 Dy2 O2 37.45(17) 3_555 . -8_556 n
Dy1 Dy2 O2 108.56(13) 4_555 . 1_555 n
Dy1 Dy2 O2 142.55(17) 4_555 . 2_555 n
Dy1 Dy2 O2 71.44(13) 4_555 . 3_555 n
Dy1 Dy2 O2 37.45(17) 4_555 . 4_555 n
Dy1 Dy2 O2 37.45(17) 4_555 . -5_456 n
Dy1 Dy2 O2 71.44(13) 4_555 . -6_556 n
Dy1 Dy2 O2 142.55(17) 4_555 . -7_546 n
Dy1 Dy2 O2 108.56(13) 4_555 . -8_556 n
O2 Dy2 O2 74.43(15) 1_555 . 2_555 n
O2 Dy2 O2 117.59(33) 1_555 . 3_555 n
O2 Dy2 O2 74.43(15) 1_555 . 4_555 n
O2 Dy2 O2 140.70(29) 1_555 . -5_456 n
O2 Dy2 O2 74.90(34) 1_555 . -6_556 n
O2 Dy2 O2 76.29(28) 1_555 . -7_546 n
O2 Dy2 O2 142.87(26) 1_555 . -8_556 n
O2 Dy2 O2 74.43(15) 2_555 . 3_555 n
O2 Dy2 O2 117.59(33) 2_555 . 4_555 n
O2 Dy2 O2 142.87(26) 2_555 . -5_456 n
O2 Dy2 O2 140.70(29) 2_555 . -6_556 n
O2 Dy2 O2 74.90(34) 2_555 . -7_546 n
O2 Dy2 O2 76.29(28) 2_555 . -8_556 n
O2 Dy2 O2 74.43(15) 3_555 . 4_555 n
O2 Dy2 O2 76.29(28) 3_555 . -5_456 n
O2 Dy2 O2 142.87(26) 3_555 . -6_556 n
O2 Dy2 O2 140.70(29) 3_555 . -7_546 n
O2 Dy2 O2 74.90(34) 3_555 . -8_556 n
O2 Dy2 O2 74.90(34) 4_555 . -5_456 n
O2 Dy2 O2 76.29(28) 4_555 . -6_556 n
O2 Dy2 O2 142.87(26) 4_555 . -7_546 n
O2 Dy2 O2 140.70(29) 4_555 . -8_556 n
O2 Dy2 O2 74.43(15) -5_456 . -6_556 n
O2 Dy2 O2 117.59(33) -5_456 . -7_546 n
O2 Dy2 O2 74.43(15) -5_456 . -8_556 n
O2 Dy2 O2 74.43(15) -6_556 . -7_546 n
O2 Dy2 O2 117.59(33) -6_556 . -8_556 n
O2 Dy2 O2 74.43(15) -7_546 . -8_556 n
O1 GE O1 104.9(6) 4_554 . -1_666 n
O1 GE O2 108.5(4) 4_554 . 4_655 n
O1 GE O2 106.08(34) 4_554 . -6_655 n
O1 GE O2 106.09(34) -1_666 . 4_655 n
O1 GE O2 108.5(4) -1_666 . -6_655 n
O2 GE O2 121.5(5) 4_655 . -6_655 n
Dy1 O1 GE 108.98(28) 1_565 . 2_556 n
Dy1 O1 GE 108.98(28) 1_565 . 5_656 n
GE O1 GE 127.4(5) 2_556 . 5_656 n
Mn O2 Dy1 0.0 1_555 . 1_555 n
Mn O2 Dy2 101.08(23) 1_555 . 1_555 n
Mn O2 GE 129.6(4) 1_555 . 2_545 n
Dy1 O2 Dy2 101.08(23) 1_555 . 1_555 n
Dy1 O2 GE 129.6(4) 1_555 . 2_545 n
Dy2 O2 GE 127.6(4) 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 2.514(8) . 1_545 n
Mn O1 2.514(8) . -1_566 n
Mn O2 2.173(7) . 1_555 n
Mn O2 2.173(7) . 6_555 n
Mn O2 2.173(7) . -1_556 n
Mn O2 2.173(7) . -6_556 n
Dy1 Dy2 3.50756(4) . 1_555 n
Dy1 Dy2 3.50756(4) . 5_545 n
Dy1 GE 3.52358(12) . 1_455 n
Dy1 GE 3.52358(12) . 1_456 n
Dy1 GE 3.52358(12) . 2_545 n
Dy1 GE 3.52358(12) . 2_546 n
Dy1 GE 3.52358(12) . 5_645 n
Dy1 GE 3.52358(12) . 5_646 n
Dy1 GE 3.52358(12) . 6_565 n
Dy1 GE 3.52358(12) . 6_566 n
Dy1 O1 2.514(8) . 1_545 n
Dy1 O1 2.514(8) . -1_566 n
Dy1 O2 2.173(7) . 1_555 n
Dy1 O2 2.173(7) . 6_555 n
Dy1 O2 2.173(7) . -1_556 n
Dy1 O2 2.173(7) . -6_556 n
Dy2 Dy1 3.50756(4) . 1_555 n
Dy2 Dy1 3.50756(4) . 2_555 n
Dy2 Dy1 3.50756(4) . 3_555 n
Dy2 Dy1 3.50756(4) . 4_555 n
Dy2 O2 2.367(6) . 1_555 n
Dy2 O2 2.367(6) . 2_555 n
Dy2 O2 2.367(6) . 3_555 n
Dy2 O2 2.367(6) . 4_555 n
Dy2 O2 2.367(6) . -5_556 n
Dy2 O2 2.367(6) . -6_556 n
Dy2 O2 2.367(6) . -7_556 n
Dy2 O2 2.367(6) . -8_556 n
GE Dy1 3.52358(12) . 1_654 n
GE Dy1 3.52358(12) . 1_655 n
GE Dy1 3.52358(12) . 4_654 n
GE Dy1 3.52358(12) . 4_655 n
GE O1 1.784(4) . 4_554 n
GE O1 1.784(4) . -1_666 n
GE O2 1.715(6) . 4_655 n
GE O2 1.715(6) . -6_655 n
O1 Mn 2.514(8) . 1_565 n
O1 Dy1 2.514(8) . 1_565 n
O1 GE 1.784(4) . 2_556 n
O1 GE 1.784(4) . 5_656 n
O2 Mn 2.173(7) . 1_555 n
O2 Dy1 2.173(7) . 1_555 n
O2 Dy2 2.367(6) . 1_555 n
O2 GE 1.715(6) . 2_545 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
6278.0 0.0001593 6261.58887 6261.58984
6075.0 0.0001646 6266.17432 6266.17480
6321.0 0.0001582 6270.43848 6270.43896
6401.0 0.0001562 6274.38232 6274.38281
6317.0 0.0001583 6278.00781 6278.00830
6247.0 0.0001601 6281.31787 6281.31787
6226.0 0.0001606 6284.31543 6284.31543
6247.0 0.0001601 6287.00391 6287.00391
6358.0 0.0001573 6289.38818 6289.38818
6265.0 0.0001596 6291.47266 6291.47266
6327.0 0.0001581 6293.26270 6293.26270
6372.0 0.0001569 6294.76465 6294.76416
6188.0 0.0001616 6295.98340 6295.98340
6446.0 0.0001551 6296.92627 6296.92578
6316.0 0.0001583 6297.59961 6297.59912
6300.0 0.0001587 6298.00977 6298.00928
6245.0 0.0001601 6298.16406 6298.16406
6308.0 0.0001585 6298.07031 6298.06982
6383.0 0.0001567 6297.73535 6297.73486
6223.0 0.0001607 6297.16699 6297.16650
6333.0 0.0001579 6296.37256 6296.37207
6251.0 0.0001600 6295.36035 6295.35986
6173.0 0.0001620 6294.13721 6294.13672
6354.0 0.0001574 6292.71191 6292.71143
6203.0 0.0001612 6291.09131 6291.09082
6327.0 0.0001581 6289.28369 6289.28369
6406.0 0.0001561 6287.29736 6287.29688
6333.0 0.0001579 6285.13867 6285.13867
6259.0 0.0001598 6282.81641 6282.81641
6343.0 0.0001577 6280.33789 6280.33740
6240.0 0.0001603 6277.70996 6277.70996
6254.0 0.0001599 6274.94092 6274.94092
6206.0 0.0001611 6272.03760 6272.03711
6410.0 0.0001560 6269.00732 6269.00684
6196.0 0.0001614 6265.85645 6265.85645
6370.0 0.0001570 6262.59326 6262.59326
6091.0 0.0001642 6259.22314 6259.22314
6364.0 0.0001571 6255.75342 6255.75342
6192.0 0.0001615 6252.19092 6252.19092
6133.0 0.0001631 6248.54102 6248.54102
6302.0 0.0001587 6244.81104 6244.81104
6314.0 0.0001584 6241.00537 6241.00537
6198.0 0.0001613 6237.13135 6237.13135
6239.0 0.0001603 6233.19385 6233.19385
6137.0 0.0001629 6229.19873 6229.19873
6222.0 0.0001607 6225.15088 6225.15088
6249.0 0.0001600 6221.05518 6221.05566
6231.0 0.0001605 6216.91797 6216.91797
6282.0 0.0001592 6212.74219 6212.74268
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2849.0 . . .
