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#$Date: 2018-07-22 02:29:13 +0200 (dom 22 de jul de 2018) $
#$Revision: 209179 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/91/1539111.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_1539111
loop_
_publ_author_name
'Simonov, M.A.'
'Belov, N.V.'
'Egorov-Tismenko, Yu.K.'
_publ_section_title
;
 Refined crystal structure of vimsite Ca (B2 O2 (O H)4)
;
_journal_name_full               Kristallografiya
_journal_page_first              592
_journal_page_last               594
_journal_volume                  21
_journal_year                    1976
_chemical_formula_sum            'B2 Ca H4 O6'
_chemical_name_systematic        'Ca (B2 O2 (O H)4)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-B 2b'
_space_group_name_H-M_alt        'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                91.31
_cell_formula_units_Z            4
_cell_length_a                   10.026
_cell_length_b                   4.44
_cell_length_c                   9.558
_cell_volume                     425.367
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Simonov_KRISAJ_1976_624.cif
_cod_data_source_block           H4B2Ca1O6
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_cell_volume        425.3674
_cod_original_formula_sum        'H4 B2 Ca1 O6'
_cod_database_code               1539111
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z
3 -x,-y,-z
4 x,y-1/2,-z
5 x+1/2,y,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 -x+1/2,-y,-z+1/2
8 x+1/2,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
H2 H+1 0.199 0.202 0.747 1 0.0
O2 O-2 0.35778 0.8002 0.08458 1 0.0
H1 H+1 0.113 0.355 0.467 1 0.0
Ca1 Ca+2 0 0.25 0.20806 1 0.0
O3 O-2 0.1422 0.7035 0.20016 1 0.0
B1 B+3 0.20792 0.8075 0.0688 1 0.0
O1 O-2 0.16632 0.1181 0.04814 1 0.0
