#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530562.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_1530562
loop_
_publ_author_name
'Pen, C.C.'
'Chen, C.C.'
_publ_section_title
;
 The crystal structure of bafertisite - the new mineral discovered in
 China
;
_journal_name_full               'Scientia Sinica'
_journal_page_first              278
_journal_page_last               280
_journal_volume                  12
_journal_year                    1963
_chemical_formula_sum            'Ba Fe2 H2 O10 Si2 Ti'
_chemical_name_systematic        'Ba Fe2 Ti (Si2 O7) O (O H)2'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.98
_cell_length_b                   6.8
_cell_length_c                   5.36
_cell_volume                     399.224
_citation_journal_id_ASTM        SSINAV
_cod_data_source_file            Pen_SSINAV_1963_1788.cif
_cod_data_source_block           H2Ba1Fe2O10Si2Ti1
_cod_original_cell_volume        399.2242
_cod_original_formula_sum        'H2 Ba1 Fe2 O10 Si2 Ti1'
_cod_database_code               1530562
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,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
O6 O-2 0.092 0.75 0.16 1 0.0
O3 O-2 0.31 0.47 0.93 1 0.0
O5 O-2 0.3 0.75 0.68 1 0.0
O1 O-2 0.1 0.48 0.67 1 0.0
O7 O-2 0.45 0.25 0.24 1 0.0
Ba1 Ba+2 0.466 0.75 0.245 1 0.0
O4 O-2 0.28 0.47 0.51 1 0.0
Fe2 Fe+2 0.118 0.25 0.5 1 0.0
Ti1 Ti+4 0.284 0.25 0.215 1 0.0
Si1 Si+4 0.248 0.523 0.716 1 0.0
O2 O-2 0.11 0.25 0.16 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
