#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/09/1510961.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_1510961
loop_
_publ_author_name
'Brigatti, M.F.'
'Capedri, S.'
'Bigi, S.'
_publ_section_title
;
 Crystal chemistry of Fe- and Cr-rich warwickite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1380
_journal_page_last               1388
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'B3.96 Cr0.16 Fe2.6 Mg4.64 O16 Si0.04 Ti0.6'
_chemical_name_systematic
'Mg4.64 Fe2.6 Cr0.16 Ti0.6 O4 (B0.99 Si0.01 O3)4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.246
_cell_length_b                   3.0993
_cell_length_c                   9.378
_cell_volume                     268.737
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            boron_495.cif
_cod_data_source_block           B3.96Cr0.16Fe2.6Mg4.64O16Si0.04Ti0.6
_cod_original_cell_volume        268.7372
_cod_database_code               1510961
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
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
O3 O-2 0.2371 0.25 0.005 1 0.0
Mg2 Mg+2 0.10218 0.25 0.19058 0.8 0.0
Mg1 Mg+2 0.11495 0.25 0.56951 0.36 0.0
O2 O-2 0.2467 0.25 0.7481 1 0.0
O4 O-2 0.0101 0.25 0.3834 1 0.0
B1 B+3 0.1673 0.25 0.8755 0.99 0.0
Ti1 Ti+4 0.11495 0.25 0.56951 0.15 0.0
Cr1 Cr+3 0.11495 0.25 0.56951 0.04 0.0
Fe2 Fe+3 0.10218 0.25 0.19058 0.2 0.0
Fe1 Fe+3 0.11495 0.25 0.56951 0.45 0.0
O1 O-2 0.0209 0.25 0.8676 1 0.0
Si1 Si+4 0.1673 0.25 0.8755 0.01 0.0
