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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/1/54/20/1542088.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_1542088
loop_
_publ_author_name
'Rumanova, I.M.'
'Ashirov, A.'
_publ_section_title
;
 Determination of the crystal structure of hydroboracite Ca Mg (B3 O4 (O
 H)3)2 (H2 O)3
;
_journal_name_full               Kristallografiya
_journal_page_first              828
_journal_page_last               845
_journal_volume                  8
_journal_year                    1963
_chemical_formula_sum            'B6 Ca H12 Mg O17'
_chemical_name_systematic        'Ca Mg (B3 O4 (O H)3)2 (H2 O)3'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.71
_cell_length_b                   6.69
_cell_length_c                   8.2
_cell_volume                     626.745
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Rumanova_KRISAJ_1963_37.cif
_cod_data_source_block           H12B6Ca1Mg1O17
_cod_original_cell_volume        626.7448
_cod_original_formula_sum        'H12 B6 Ca1 Mg1 O17'
_cod_database_code               1542088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,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 0.12 0.25 1 0.0
O8 O-2 0.355 0.027 0.895 1 0.0
B1 B+3 0.226 0.291 0.09 1 0.0
O7 O-2 0.328 0.387 0.819 1 0.0
O9 O-2 0.509 0.283 -0.029 1 0.0
O3 O-2 0.168 0.092 0.035 1 0.0
O6 O-2 0.35 0.269 0.106 1 0.0
O4 O-2 0.19 0.34 0.246 1 0.0
Mg1 Mg+2 0 0 0 1 0.0
Ca1 Ca+2 0.5 0.477 0.25 1 0.0
O2 O-2 -0.049 0.278 -0.098 1 0.0
B2 B+3 0.383 0.24 -0.051 1 0.0
B3 B+3 0.231 0.5 0.843 1 0.0
O5 O-2 0.177 0.449 -0.031 1 0.0
