#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/10/1511076.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_1511076
loop_
_publ_author_name
'Nielsen, K.'
'Norrestam, R.'
'Kritikos, M.'
'Sotofte, I.'
'Thorup, N.'
_publ_section_title
;
 Structural characterization of two synthetic Ni-ludwigites, and some
 semiempirical EHTB calculations on the ludwigite structure type
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              217
_journal_page_last               223
_journal_paper_doi               10.1006/jssc.1994.1220
_journal_volume                  111
_journal_year                    1994
_chemical_formula_sum            'B Cr Ni2 O5'
_chemical_name_systematic        'Ni2 Cr O2 (B O3)'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.209
_cell_length_b                   12.121
_cell_length_c                   2.9877
_cell_volume                     333.494
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron0-1_169.cif
_cod_data_source_block           B1Cr1Ni2O5
_cod_original_cell_volume        333.4939
_cod_original_formula_sum        'B1 Cr1 Ni2 O5'
_cod_database_code               1511076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-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
O4 O-2 0.3452 0.2615 0 1 0.0
O5 O-2 0.3828 0.0765 0.5 1 0.0
Ni3 Ni+2 0.2398 0.1136 0 0.12 0.0
B1 B+3 0.7719 0.14 0 1 0.0
Ni4 Ni+2 0.4991 0.2191 0.5 0.94 0.0
Ni2 Ni+2 0 0.5 0 0.89 0.0
O1 O-2 0.622 0.1397 0 1 0.0
Ni1 Ni+2 0 0 0.5 1 0.0
Cr4 Cr+3 0.4991 0.2191 0.5 0.06 0.0
O2 O-2 0.8483 0.0411 0 1 0.0
Cr2 Cr+3 0 0.5 0 0.11 0.0
O3 O-2 0.1084 0.1424 0.5 1 0.0
Cr3 Cr+3 0.2398 0.1136 0 0.88 0.0
