#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/82/1528245.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_1528245
loop_
_publ_author_name
'Zeigan, D.'
_publ_section_title
;
 Zur Struktur einer neuen Modifikation von Calcium (1:1:4)-borathydrat
;
_journal_issue                   6
_journal_name_full               'Zeitschrift für Chemie'
_journal_page_first              241
_journal_page_last               242
_journal_paper_doi               10.1002/zfch.19670070628
_journal_volume                  7
_journal_year                    1967
_chemical_formula_sum            'B2 Ca H8 O8'
_chemical_name_systematic        'Ca (B (O H)4)2'
_space_group_IT_number           50
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.64
_cell_length_b                   7.68
_cell_length_c                   5.99
_cell_volume                     627.484
_citation_journal_id_ASTM        ZECEAL
_cod_data_source_file            Zeigan_ZECEAL_1967_1582.cif
_cod_data_source_block           H8B2Ca1O8
_cod_original_cell_volume        627.4836
_cod_original_formula_sum        'H8 B2 Ca1 O8'
_cod_database_code               1528245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x,-y+1/2,-z
-x+1/2,y,-z
-x,-y,-z
x-1/2,y-1/2,-z
-x,y-1/2,z
x-1/2,-y,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
B1 B+3 0.13 0.008 0.232 1 0.0
Ca1 Ca+2 0.985 0.25 0 1 0.0
O2 O-2 0.238 0.064 0.272 1 0.0
O4 O-2 0.134 0.833 0.3 1 0.0
O3 O-2 0.063 0.105 0.336 1 0.0
O1 O-2 0.109 0.031 0.998 1 0.0
