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#$Date: 2013-05-02 22:43:25 +0100 (Thu, 02 May 2013) $
#$Revision: 85249 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001753.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_4001753
loop_
_publ_author_name
'Monge, M.A.'
'Rasines, I.'
'Gutierrez-Puebla, E.'
'Ruiz-Valero, C.'
'Cascales, C.'
'Campa, J.A.'
_publ_section_title
;
 Crystal structure, magnetic order, and vibrational behavior in iron
 rare-earth borates
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              237
_journal_page_last               240
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'B4 Fe3 Nd O12'
_chemical_name_systematic        'Nd Fe3 (B O3)4'
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.578
_cell_length_b                   9.578
_cell_length_c                   7.605
_cell_volume                     604.198
_citation_journal_id_ASTM        CMATEX
_[local]_cod_data_source_file    boron4-x_71.cif
_[local]_cod_data_source_block   B4Fe3Nd1O12
_[local]_cod_chemical_formula_sum_orig 'B4 Fe3 Nd1 O12'
_cod_original_cell_volume        604.1983
_cod_database_code               4001753
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
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
Fe1 Fe+3 0.5511 0 0 1 0.0
O2 O-2 0.5903 0 0.5 1 0.0
B1 B+3 0 0 0.5 1 0.0
O1 O-2 0.8557 0 0.5 1 0.0
Nd1 Nd+3 0 0 0 1 0.0
B2 B+3 0.4456 0 0.5 1 0.0
O3 O-2 0.4511 0.1453 0.5188 1 0.0