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#$Date: 2021-06-02 10:58:57 +0300 (Wed, 02 Jun 2021) $
#$Revision: 265669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563079.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_1563079
loop_
_publ_author_name
'Day, Bradley E.'
'Bley, Nicholas D.'
'Jones, Heather R.'
'McCullough, Ryan M.'
'Eng, Hank W.'
'Porter, Spencer H.'
'Woodward, Patrick M.'
'Barnes, Paris W.'
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Ba2 Ca O6 W'
_chemical_formula_weight         594.58
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.93741(35)
_cell_length_b                   5.93741
_cell_length_c                   8.4015(7)
_cell_volume                     296.18(3)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0499
_pd_proc_ls_prof_wR_factor       0.0806
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     6
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            mmc2.cif
_cod_data_source_block           BA2CAWO6-I4M
_cod_original_cell_volume        296.18(4)
_cod_database_code               1563079
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0185(21) 0.0 0.0 0.0185(21) 0.0 0.0032(24)
O2 0.0161(17) -0.0122(14) 0.0 0.0188(16) 0.0 0.0156(21)
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
Ba Ba 0.0 0.5 0.25 1.0 Uiso 0.00806(20) 4
Ca Ca 0.0 0.0 0.0 1.0 Uiso 0.00558(34) 2
W W 0.5 0.5 0.0 1.0 Uiso 0.00395(31) 2
O O1 0.0 0.0 0.2733(6) 1.0 Uani 0.01343 4
O O2 0.26188(35) 0.2793(5) 0.0 1.0 Uani 0.01686 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ba 4.0
Ca 2.0
W 2.0
O 12.0
