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#$Date: 2016-09-18 19:34:50 +0200 (dom 18 de sep de 2016) $
#$Revision: 186638 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/98/1529894.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_1529894
loop_
_publ_author_name
'Egorov-Tismenko, Yu.K.'
'Barishnikov, J.M.'
'Belov, N.V.'
'Shashkin, D.N.'
'Simonov, M.A.'
_publ_section_title
;
 The crystal structure of calciumpentahydroborate Ca B2 O4 (H2 O)5 = Ca
 (B2 O (O H)6) (H2 O)2
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1082
_journal_page_last               1085
_journal_volume                  208
_journal_year                    1973
_chemical_formula_sum            'B2 Ca H10 O9'
_chemical_name_systematic        'Ca (B2 O (O H)6) (H2 O)2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.53
_cell_angle_beta                 111.33
_cell_angle_gamma                72.7
_cell_formula_units_Z            2
_cell_length_a                   7.875
_cell_length_b                   6.534
_cell_length_c                   8.104
_cell_volume                     354.806
_citation_journal_id_ASTM        DANKAS
_cod_data_source_file            Egorov-Tismenko_DANKAS_1973_471.cif
_cod_data_source_block           H10B2Ca1O9
_cod_original_cell_volume        354.8056
_cod_original_formula_sum        'H10 B2 Ca1 O9'
_cod_database_code               1529894
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
_atom_site_attached_hydrogens
O8 O-2 0.797 0.485 0.445 1 0.0 2
O4 O-2 0.856 0.347 0.808 1 0.0 0
O1 O-2 0.062 0.065 0.309 1 0.0 1
O7 O-2 0.407 0.382 0.119 1 0.0 1
O6 O-2 0.537 0.261 0.688 1 0.0 1
B2 B+3 0.001 0.19 0.785 1 0.0 0
Ca1 Ca+2 0.001 0.404 0.234 1 0.0 0
O3 O-2 0.112 0.202 0.705 1 0.0 1
O9 O-2 0.595 0.14 0.348 1 0.0 2
B1 B+3 0.678 0.37 0.845 1 0.0 0
O5 O-2 0.721 0.299 0.008 1 0.0 1
O2 O-2 0.115 0.143 0.984 1 0.0 1
