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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/10/1531019.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_1531019
loop_
_publ_author_name
'Zayakina, N.V.'
'Brovkin, A.A.'
_publ_section_title
;
 Crystal structure of Ca B4 O7
;
_journal_name_full               Kristallografiya
_journal_page_first              275
_journal_page_last               280
_journal_volume                  22
_journal_year                    1977
_chemical_formula_sum            'B4 Ca O7'
_chemical_name_systematic        'Ca B4 O7'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.1
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.34
_cell_length_b                   9.95
_cell_length_c                   7.85
_cell_volume                     963.199
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Zayakina_KRISAJ_1977_169.cif
_cod_data_source_block           B4Ca1O7
_cod_original_cell_volume        963.1992
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'B4 Ca1 O7'
_cod_database_code               1531019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
B1 B+3 0.035 0.086 0.245 1 0.0
O8 O-2 0.761 0.168 0.04 1 0.0
O3 O-2 0.43 0.446 0.24 1 0.0
B5 B+3 0.346 0.394 0.149 1 0.0
O4 O-2 0.916 0.077 0.197 1 0.0
O10 O-2 0.038 0.363 0.279 1 0.0
O14 O-2 0.739 0.25 0.388 1 0.0
B3 B+3 0.681 0.068 0.098 1 0.0
O2 O-2 0.926 0.281 0.04 1 0.0
O6 O-2 0.574 0.147 0.082 1 0.0
B2 B+3 0.698 0.108 0.419 1 0.0
O12 O-2 0.322 0.049 0.019 1 0.0
O13 O-2 0.337 0.252 0.154 1 0.0
B6 B+3 0.292 0.18 0.016 1 0.0
B7 B+3 0.869 0.173 0.091 1 0.0
O5 O-2 0.588 0.11 0.485 1 0.0
B8 B+3 0.051 0.291 0.42 1 0.0
O7 O-2 0.698 0.025 0.267 1 0.0
Ca1 Ca+2 0.4333 0.0809 0.2966 1 0.0
O9 O-2 0.093 0.165 0.122 1 0.0
O11 O-2 0.044 0.154 0.423 1 0.0
B4 B+3 0.041 0.293 0.105 1 0.0
O1 O-2 0.275 0.463 0.047 1 0.0
Ca2 Ca+2 0.6524 0.3821 0.17 1 0.0
