#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/88/2018872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018872
loop_
_publ_author_name
'Huang, Q.'
'Zheng, Y.'
'Lei, S.'
'Chen, C.'
'Jiang, A.'
_publ_section_title
;
 Structure of calcium fluoroborate, Ca5 (B O3)3 F
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1861
_journal_page_last               1863
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'B3 Ca5 F O9'
_chemical_name_systematic        'Ca5 F (B O3)3'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.94
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.129
_cell_length_b                   16.051
_cell_length_c                   3.539
_cell_volume                     453.372
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            boron_411.cif
_cod_data_source_block           B3Ca5F1O9
_cod_original_cell_volume        453.3718
_cod_original_formula_sum        'B3 Ca5 F1 O9'
_cod_database_code               2018872
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,z
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
O4 O-2 0.8457 0.2293 0.796 1 0.0
Ca1 Ca+2 0.6691 0.1175 0.7352 1 0.0
B2 B+3 0.926 0 0.357 1 0.0
O1 O-2 0.8376 0.0737 0.309 1 0.0
F1 F-1 0.4864 0 -0.357 1 0.0
O3 O-2 0.099 0 0.45 1 0.0
B1 B+3 0.8616 0.3043 -0.016 1 0.0
O5 O-2 0.225 0.1439 -0.024 1 0.0
Ca2 Ca+2 0.0473 0.1782 0.3973 1 0.0
O2 O-2 0.0186 0.3278 0.188 1 0.0
Ca3 Ca+2 0.2816 0 0.031 1 0.0
