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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001495.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_9001495
loop_
_publ_author_name
'McCammon C A'
'Zhang J'
'Hazen R M'
'Finger L W'
_publ_section_title
;
 High-pressure crystal chemistry of cubanite, CuFe2S3
 P = 0 GPa, in air
;
_journal_name_full               'American Mineralogist'
_journal_page_first              937
_journal_page_last               944
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'Cu Fe2 S3'
_chemical_name_mineral           Cubanite
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.46
_cell_length_b                   11.10
_cell_length_c                   6.22
_cell_volume                     446.011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.58360 0.25000 0.12270
Fe 0.41479 0.41293 0.63664
S1 0.58570 0.25000 0.75770
S2 0.41160 0.41545 0.26703
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.02011 0.02029 0.01625 0.00000 0.00000 0.00000
Fe 0.01169 0.01086 0.01229 -0.00022 0.00075 0.00035
S1 0.01239 0.01117 0.01299 0.00000 0.00000 0.00000
S2 0.01304 0.01236 0.01211 -0.00022 -0.00088 -0.00178