#------------------------------------------------------------------------------
#$Date: 2021-05-27 11:41:39 +0200 (jue 27 de may de 2021) $
#$Revision: 265554 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/29/1562932.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_1562932
loop_
_publ_author_name
'Piccinelli, F.'
'Lausi, A.'
'Speghini, A.'
'Bettinelli, M.'
_publ_section_title
;
 Crystal structure study of new lanthanide silicates with silico-carnotite
 structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              233
_journal_page_last               237
_journal_paper_doi               10.1016/j.jssc.2012.05.012
_journal_volume                  194
_journal_year                    2012
_chemical_formula_moiety         Ca3Dy2Si3O12
_chemical_formula_sum            'Ca3 Dy2 O12 Si3'
_chemical_formula_weight         721.50
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.56031(6)
_cell_length_b                   15.63190(13)
_cell_length_c                   10.05044(8)
_cell_volume                     1030.674(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.967
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826005
_diffrn_source                   synchrotron
_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_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        5.005
_pd_meas_number_of_points        11000
_pd_prep_pressure                101
_pd_prep_temperature             1673
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        60.00102
_pd_proc_2theta_range_min        5.00602
_pd_proc_info_datetime           2011-10-04T16:00:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    74.6935     2:   -14.8049     3:   -4.83062     4:  -0.496533    
      5:   -1.48461     6:    3.54910     7:   -6.05998     8:    4.66822    
      9:   -2.49203    10:  -0.432818    
;
_pd_proc_ls_peak_cutoff          0.0010
_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)   =   18.131 #2(GV)   =   -1.140 #3(GW)   =    0.912
 #4(LX)   =    0.685 #5(LY)   =    2.567 #6(trns) =    0.000
 #7(asym) =  -0.1983 #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 0.001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0885
_pd_proc_ls_prof_wR_expected     0.0840
_pd_proc_ls_prof_wR_factor       0.1176
_pd_proc_number_of_points        11000
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_plate
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09727
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.826
_reflns_d_resolution_low         8.454
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             992
_cod_data_source_file            JSSC-2012-194-233.cif
_cod_data_source_block           1
_cod_original_cell_volume        1030.674(11)
_cod_original_sg_symbol_Hall     -P2ac2n
_cod_original_formula_sum        'Ca3.00 Dy2.00 O12.00 Si3.00'
_cod_database_code               1562932
_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 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
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
Dy Dy1 0.3782(4) 0.09493(13) 0.07366(19) 0.490(4) Uiso 0.0101(6) 8
Ca Ca1 0.3782(4) 0.09493(13) 0.07366(19) 0.510(4) Uiso 0.0101(6) 8
Dy Dy2 0.1747(4) 0.61018(15) 0.16644(23) 0.371(3) Uiso 0.0112(7) 8
Ca Ca2 0.1747(4) 0.61018(15) 0.16644(23) 0.629(3) Uiso 0.0112(7) 8
Dy Dy3 0.0318(6) 0.25 0.1703(5) 0.279(3) Uiso 0.0207(14) 4
Ca Ca3 0.0318(6) 0.25 0.1703(5) 0.721(3) Uiso 0.0207(14) 4
Si Si1 0.3514(12) 0.0707(4) 0.3690(7) 1.0 Uiso 0.0080(16) 8
Si Si2 0.0266(15) 0.25 0.5804(11) 1.0 Uiso 0.0074(16) 4
O O1 0.0324(21) 0.1108(9) 0.0365(13) 1.0 Uiso 0.0121(18) 8
O O2 0.0425(20) 0.6615(8) 0.3555(13) 1.0 Uiso 0.0131(18) 8
O O3 0.1925(18) 0.0421(8) 0.4825(12) 1.0 Uiso 0.0130(15) 8
O O4 0.2477(22) 0.1448(8) 0.2805(13) 1.0 Uiso 0.0128(13) 8
O O5 0.4059(23) 0.5086(9) 0.2697(15) 1.0 Uiso 0.0139(11) 8
O O6 0.2719(17) 0.25 0.5718(18) 1.0 Uiso 0.0135(18) 4
O O7 0.4296(30) 0.25 0.0665(13) 1.0 Uiso 0.0129(15) 4
