#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/54/2105422.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_2105422
loop_
_publ_author_name
'Hanic, F.'
'Zak, Z.'
_publ_section_title
;
 The crystal structure of calcium borate chloride Ca Cl2 Ca3 (B O3)2
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1784
_journal_page_last               1787
_journal_paper_doi               10.1107/S0567740876006390
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'B Ca2 Cl O3'
_chemical_name_systematic        'Ca2 (B O3) Cl'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.27
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9484
_cell_length_b                   8.692
_cell_length_c                   12.402
_cell_volume                     418.811
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            boron0-1_97.cif
_cod_data_source_block           B1Ca2Cl1O3
_cod_original_cell_volume        418.8112
_cod_original_formula_sum        'B1 Ca2 Cl1 O3'
_cod_database_code               2105422
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
O1 O-2 0.4804 0.3584 0.0722 1 0.0
Cl1 Cl-1 0.1989 0.8747 0.0876 1 0.0
B1 B+3 0.2906 0.3667 0.156 1 0.0
Ca1 Ca+2 0.2934 0.6173 0.3605 1 0.0
Ca2 Ca+2 0.3289 0.1214 0.3836 1 0.0
O3 O-2 0.1988 0.5104 0.1878 1 0.0
O2 O-2 0.2244 0.2305 0.2053 1 0.0
