#------------------------------------------------------------------------------
#$Date: 2021-06-21 10:52:39 +0300 (Mon, 21 Jun 2021) $
#$Revision: 266593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563622.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_1563622
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            'Ca Dy2 Ge4 O12'
_chemical_formula_weight         847.43
_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                   10.01432(7)
_cell_length_b                   10.01432
_cell_length_c                   5.08260(5)
_cell_volume                     509.717(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  3.77901
_exptl_absorpt_correction_T_min  1.89965
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.41405         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        119.92444
_pd_proc_2theta_range_min        4.94444
_pd_proc_info_datetime           2010-02-27T12:52:19
_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:    3653.83     2:   -1568.92     3:    532.118     4:   -401.287    
      5:    57.3818     6:    12.3040     7:   -14.3137     8:    20.4857    
      9:    9.24544    10:   -16.2749    11:    20.0237    12:   -7.95956    
     13:   -4.87195    14:    8.20749    15:  -0.855989    16:   -3.22036    
     17:    22.6036    18:   -12.9067    19:    5.59617    20:    4.79658    
     21:   -12.3762    22:    24.4733    23:   -22.6435    24:    9.65119    
     25:    12.4290    26:   -19.9741    27:    25.9394    28:   -13.3898    
     29:  -0.178948    30:    13.4176    31:   -19.0337    32:    8.41067    
     33:    4.64225    34:   -10.3509    35:    11.0012    36:   -5.21255    
;
_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)   =   18.280 #2(GV)   =  -14.900 #3(GW)   =   17.714
 #4(LX)   =    2.134 #5(LY)   =    7.278 #6(trns) =    0.000
 #7(asym) =   1.8456 #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        0.0153
_pd_proc_ls_prof_wR_expected     0.0163
_pd_proc_ls_prof_wR_factor       0.0219
_pd_proc_number_of_points        5750
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04145
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.892
_reflns_d_resolution_low         7.081
_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             212
_cod_data_source_file            JSSC-2010-183-1186.cif
_cod_data_source_block           DY2CAGE4O12_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 (127 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 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        509.717(9)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ca1.00 Dy2.00 Ge4 O12'
_cod_database_code               1563622
_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
Ca Ca 0.0 0.0 0.5 0.5 Uiso 0.0317(14) 4
Dy Dy1 0.0 0.0 0.5 0.5 Uiso 0.0317(14) 4
Dy Dy2 0.25 0.25 0.5 1.0 Uiso 0.0290(14) 2
Ge Ge 0.52215(15) 0.25 0.0 1.0 Uiso 0.0282(13) 8
O O1 0.6280(6) 0.3720(6) 0.1546(13) 1.0 Uiso 0.0179(27) 8
O O2 0.1742(6) 0.0619(5) 0.2530(10) 1.0 Uiso 0.0206(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
Ca 2.0 0.000 0.000 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110
178.437 1.37510 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
Dy2 Ca Dy2 180.0 1_555 . 5_545 n
Dy2 Ca O1 89.9998 1_555 . 3_555 n
Dy2 Ca O1 90.0002 1_555 . -3_456 n
Dy2 Ca O2 41.64(13) 1_555 . 1_555 n
Dy2 Ca O2 138.36(13) 1_555 . 6_555 n
Dy2 Ca O2 138.36(13) 1_555 . -1_556 n
Dy2 Ca O2 41.64(13) 1_555 . -6_556 n
Dy2 Ca O1 90.0002 5_545 . 3_555 n
Dy2 Ca O1 89.9998 5_545 . -3_456 n
Dy2 Ca O2 138.36(13) 5_545 . 1_555 n
Dy2 Ca O2 41.64(13) 5_545 . 6_555 n
Dy2 Ca O2 41.64(13) 5_545 . -1_556 n
Dy2 Ca O2 138.36(13) 5_545 . -6_556 n
O1 Ca O1 180.0 3_555 . -3_456 n
O1 Ca O2 82.24(18) 3_555 . 1_555 n
O1 Ca O2 82.24(18) 3_555 . 6_555 n
O1 Ca O2 97.76(18) 3_555 . -1_556 n
O1 Ca O2 97.76(18) 3_555 . -6_556 n
O1 Ca O2 97.76(18) -3_446 . 1_555 n
O1 Ca O2 97.76(18) -3_446 . 6_555 n
O1 Ca O2 82.24(18) -3_446 . -1_556 n
O1 Ca O2 82.24(18) -3_446 . -6_556 n
O2 Ca O2 96.72(26) 1_555 . 6_555 n
O2 Ca O2 180.0 1_555 . -1_556 n
O2 Ca O2 83.28(26) 1_555 . -6_556 n
O2 Ca O2 83.28(26) 6_555 . -1_556 n
O2 Ca O2 180.0 6_555 . -6_556 n
O2 Ca O2 96.72(26) -1_556 . -6_556 n
O1 Dy1 O1 180.0 3_555 . -3_456 n
O1 Dy1 O2 82.24(18) 3_555 . 1_555 n
O1 Dy1 O2 82.24(18) 3_555 . 6_555 n
O1 Dy1 O2 97.76(18) 3_555 . -1_556 n
O1 Dy1 O2 97.76(18) 3_555 . -6_556 n
O1 Dy1 O2 97.76(18) -3_446 . 1_555 n
O1 Dy1 O2 97.76(18) -3_446 . 6_555 n
O1 Dy1 O2 82.24(18) -3_446 . -1_556 n
O1 Dy1 O2 82.24(18) -3_446 . -6_556 n
O2 Dy1 O2 96.72(26) 1_555 . 6_555 n
O2 Dy1 O2 180.0 1_555 . -1_556 n
O2 Dy1 O2 83.28(26) 1_555 . -6_556 n
O2 Dy1 O2 83.28(26) 6_555 . -1_556 n
O2 Dy1 O2 180.0 6_555 . -6_556 n
O2 Dy1 O2 96.72(26) -1_556 . -6_556 n
Ca Dy2 Ca 90.0 1_555 . 2_555 n
Ca Dy2 Ca 180.0 1_555 . 3_555 n
Ca Dy2 Ca 90.0 1_555 . 4_555 n
Ca Dy2 O2 38.50(14) 1_555 . 1_555 n
Ca Dy2 O2 109.47(11) 1_555 . 2_555 n
Ca Dy2 O2 141.50(14) 1_555 . 3_555 n
Ca Dy2 O2 70.53(11) 1_555 . 4_555 n
Ca Dy2 O2 109.47(11) 1_555 . -5_456 n
Ca Dy2 O2 38.50(14) 1_555 . -6_556 n
Ca Dy2 O2 70.53(11) 1_555 . -7_546 n
Ca Dy2 O2 141.50(14) 1_555 . -8_556 n
Ca Dy2 Ca 90.0 2_555 . 3_555 n
Ca Dy2 Ca 180.0 2_555 . 4_555 n
Ca Dy2 O2 70.53(11) 2_555 . 1_555 n
Ca Dy2 O2 38.50(14) 2_555 . 2_555 n
Ca Dy2 O2 109.47(11) 2_555 . 3_555 n
Ca Dy2 O2 141.50(14) 2_555 . 4_555 n
Ca Dy2 O2 141.50(14) 2_555 . -5_456 n
Ca Dy2 O2 109.47(11) 2_555 . -6_556 n
Ca Dy2 O2 38.50(14) 2_555 . -7_546 n
Ca Dy2 O2 70.53(11) 2_555 . -8_556 n
Ca Dy2 Ca 90.0 3_555 . 4_555 n
Ca Dy2 O2 141.50(14) 3_555 . 1_555 n
Ca Dy2 O2 70.53(11) 3_555 . 2_555 n
Ca Dy2 O2 38.50(14) 3_555 . 3_555 n
Ca Dy2 O2 109.47(11) 3_555 . 4_555 n
Ca Dy2 O2 70.53(11) 3_555 . -5_456 n
Ca Dy2 O2 141.50(14) 3_555 . -6_556 n
Ca Dy2 O2 109.47(11) 3_555 . -7_546 n
Ca Dy2 O2 38.50(14) 3_555 . -8_556 n
Ca Dy2 O2 109.47(11) 4_555 . 1_555 n
Ca Dy2 O2 141.50(14) 4_555 . 2_555 n
Ca Dy2 O2 70.53(11) 4_555 . 3_555 n
Ca Dy2 O2 38.50(14) 4_555 . 4_555 n
Ca Dy2 O2 38.50(14) 4_555 . -5_456 n
Ca Dy2 O2 70.53(11) 4_555 . -6_556 n
Ca Dy2 O2 141.50(14) 4_555 . -7_546 n
Ca Dy2 O2 109.47(11) 4_555 . -8_556 n
O2 Dy2 O2 73.95(13) 1_555 . 2_555 n
O2 Dy2 O2 116.55(28) 1_555 . 3_555 n
O2 Dy2 O2 73.95(13) 1_555 . 4_555 n
O2 Dy2 O2 142.95(24) 1_555 . -5_456 n
O2 Dy2 O2 77.01(29) 1_555 . -6_556 n
O2 Dy2 O2 75.81(23) 1_555 . -7_546 n
O2 Dy2 O2 141.06(21) 1_555 . -8_556 n
O2 Dy2 O2 73.95(13) 2_555 . 3_555 n
O2 Dy2 O2 116.55(28) 2_555 . 4_555 n
O2 Dy2 O2 141.06(21) 2_555 . -5_456 n
O2 Dy2 O2 142.95(24) 2_555 . -6_556 n
O2 Dy2 O2 77.01(29) 2_555 . -7_546 n
O2 Dy2 O2 75.81(23) 2_555 . -8_556 n
O2 Dy2 O2 73.95(13) 3_555 . 4_555 n
O2 Dy2 O2 75.81(23) 3_555 . -5_456 n
O2 Dy2 O2 141.06(21) 3_555 . -6_556 n
O2 Dy2 O2 142.95(24) 3_555 . -7_546 n
O2 Dy2 O2 77.01(29) 3_555 . -8_556 n
O2 Dy2 O2 77.01(29) 4_555 . -5_456 n
O2 Dy2 O2 75.81(23) 4_555 . -6_556 n
O2 Dy2 O2 141.06(21) 4_555 . -7_546 n
O2 Dy2 O2 142.95(24) 4_555 . -8_556 n
O2 Dy2 O2 73.95(13) -5_456 . -6_556 n
O2 Dy2 O2 116.55(28) -5_456 . -7_546 n
O2 Dy2 O2 73.95(13) -5_456 . -8_556 n
O2 Dy2 O2 73.95(13) -6_556 . -7_546 n
O2 Dy2 O2 116.55(28) -6_556 . -8_556 n
O2 Dy2 O2 73.95(13) -7_546 . -8_556 n
O1 Ge O1 107.8(5) 1_555 . -4_555 n
O1 Ge O2 105.21(27) 1_555 . 2_555 n
O1 Ge O2 108.4(4) 1_555 . -8_555 n
O1 Ge O2 108.4(4) -4_545 . 2_555 n
O1 Ge O2 105.21(27) -4_545 . -8_555 n
O2 Ge O2 121.2(4) 2_555 . -8_555 n
Ca O1 Dy1 0.0 3_555 . 3_555 n
Ca O1 Ge 110.48(25) 3_555 . 1_555 n
Ca O1 Ge 110.48(25) 3_555 . 6_665 n
Dy1 O1 Ge 110.48(25) 3_555 . 1_555 n
Dy1 O1 Ge 110.48(25) 3_555 . 6_665 n
Ge O1 Ge 127.6(4) 1_555 . 6_665 n
Ca O2 Dy1 0.0 1_555 . 1_555 n
Ca O2 Dy2 99.85(19) 1_555 . 1_555 n
Ca O2 Ge 129.08(32) 1_555 . 4_555 n
Dy1 O2 Dy2 99.85(19) 1_555 . 1_555 n
Dy1 O2 Ge 129.08(32) 1_555 . 4_555 n
Dy2 O2 Ge 129.89(34) 1_555 . 4_555 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
Ca Dy2 3.540600(20) . 1_555 n
Ca Dy2 3.540600(20) . 5_545 n
Ca Ge 3.57426(10) . 3_555 n
Ca Ge 3.57426(10) . 3_556 n
Ca Ge 3.57426(10) . 4_555 n
Ca Ge 3.57426(10) . 4_556 n
Ca Ge 3.57426(10) . 7_455 n
Ca Ge 3.57426(10) . 7_456 n
Ca Ge 3.57426(10) . 8_445 n
Ca Ge 3.57426(10) . 8_446 n
Ca O1 2.523(7) . 3_555 n
Ca O1 2.523(7) . -3_446 n
Ca O2 2.237(6) . 1_555 n
Ca O2 2.237(6) . 6_555 n
Ca O2 2.237(6) . -1_556 n
Ca O2 2.237(6) . -6_556 n
Dy1 Dy2 3.540600(20) . 1_555 n
Dy1 Dy2 3.540600(20) . 5_545 n
Dy1 O1 2.523(7) . 3_555 n
Dy1 O1 2.523(7) . -3_446 n
Dy1 O2 2.237(6) . 1_555 n
Dy1 O2 2.237(6) . 6_555 n
Dy1 O2 2.237(6) . -1_556 n
Dy1 O2 2.237(6) . -6_556 n
Dy2 Ca 3.540600(20) . 1_555 n
Dy2 Ca 3.540600(20) . 2_555 n
Dy2 Ca 3.540600(20) . 3_555 n
Dy2 Ca 3.540600(20) . 4_555 n
Dy2 Dy1 3.540600(20) . 1_555 n
Dy2 Dy1 3.540600(20) . 2_555 n
Dy2 Dy1 3.540600(20) . 3_555 n
Dy2 Dy1 3.540600(20) . 4_555 n
Dy2 O2 2.388(5) . 1_555 n
Dy2 O2 2.388(5) . 2_555 n
Dy2 O2 2.388(5) . 3_555 n
Dy2 O2 2.388(5) . 4_555 n
Dy2 O2 2.388(5) . -5_556 n
Dy2 O2 2.388(5) . -6_556 n
Dy2 O2 2.388(5) . -7_556 n
Dy2 O2 2.388(5) . -8_556 n
Ge Ca 3.57426(10) . 2_554 n
Ge Ca 3.57426(10) . 2_555 n
Ge Ca 3.57426(10) . 3_554 n
Ge Ca 3.57426(10) . 3_555 n
Ge O1 1.7982(29) . 1_555 n
Ge O1 1.7983(29) . -4_645 n
Ge O2 1.714(5) . 2_555 n
Ge O2 1.714(5) . -8_555 n
O1 Ca 2.523(7) . 3_555 n
O1 Dy1 2.523(7) . 3_555 n
O1 Ge 1.7982(29) . 1_555 n
O1 Ge 1.7983(29) . 6_665 n
O2 Ca 2.237(6) . 1_555 n
O2 Dy1 2.237(6) . 1_555 n
O2 Dy2 2.388(5) . 1_555 n
O2 Ge 1.714(5) . 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
6207.0 0.0001611 6238.28613 6238.28662
6236.0 0.0001604 6227.32227 6227.32227
6225.0 0.0001606 6217.31787 6217.31787
6182.0 0.0001618 6208.19580 6208.19580
6391.0 0.0001565 6199.88525 6199.88525
5879.0 0.0001701 6192.31787 6192.31787
6216.0 0.0001609 6185.43115 6185.43066
6260.0 0.0001597 6179.16406 6179.16357
6213.0 0.0001610 6173.46143 6173.46094
6037.0 0.0001656 6168.27051 6168.27002
6195.0 0.0001614 6163.54199 6163.54150
6117.0 0.0001635 6159.22998 6159.22949
6132.0 0.0001631 6155.29150 6155.29102
6187.0 0.0001616 6151.68604 6151.68555
6205.0 0.0001612 6148.37646 6148.37598
6134.0 0.0001630 6145.32764 6145.32715
6168.0 0.0001621 6142.50781 6142.50732
6134.0 0.0001630 6139.88623 6139.88574
6214.0 0.0001609 6137.43506 6137.43457
6149.0 0.0001626 6135.12891 6135.12842
6170.0 0.0001621 6132.94385 6132.94336
6222.0 0.0001607 6130.85791 6130.85742
6114.0 0.0001636 6128.85059 6128.85010
6167.0 0.0001622 6126.90430 6126.90381
5988.0 0.0001670 6125.00098 6125.00049
6215.0 0.0001609 6123.12646 6123.12598
6291.0 0.0001590 6121.26611 6121.26563
6112.0 0.0001636 6119.40771 6119.40723
6038.0 0.0001656 6117.53906 6117.53906
6138.0 0.0001629 6115.65088 6115.65039
6095.0 0.0001641 6113.73389 6113.73340
6238.0 0.0001603 6111.77930 6111.77881
6131.0 0.0001631 6109.78027 6109.78027
6149.0 0.0001626 6107.73145 6107.73096
6144.0 0.0001628 6105.62598 6105.62598
6097.0 0.0001640 6103.46094 6103.46094
6114.0 0.0001636 6101.23145 6101.23096
6091.0 0.0001642 6098.93408 6098.93408
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2318.0 . . .
