#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010437.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_1010437
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Crystal Lattice of Calcium Metaborate, Ca B₂ O₄
;
_journal_coden_ASTM              PNASA6
_journal_name_full
;
Proceedings of the National Academy of Sciences, U.S.A.
;
_journal_page_first              617
_journal_page_last               619
_journal_paper_doi               10.1073/pnas.17.11.617
_journal_volume                  17
_journal_year                    1931
_chemical_formula_structural     'Ca B2 O4'
_chemical_formula_sum            'B2 Ca O4'
_chemical_name_systematic        'Calcium diborate'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.19
_cell_length_b                   11.6
_cell_length_c                   4.28
_cell_volume                     307.3
_cod_database_code               1010437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,1/2-z
1/2-x,-y,z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,1/2+z
1/2+x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0.25 0. 0.26 1. 0 d
B1 B3+ 8 d 0.12 0.2 0.88 1. 0 d
O1 O2- 8 d 0.125 0.21 0.19 1. 0 d
O2 O2- 8 d 0.11 0.09 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
B3+ 3.000
O2- -2.000
