data_9001495
_chemical_name 'Cubanite'
loop_
_publ_author_name
'McCammon C A'
'Zhang J'
'Hazen R M'
'Finger L W'
_journal_name_full "American Mineralogist"
_journal_volume 77
_journal_year 1992
_journal_page_first 937
_journal_page_last 944
_publ_section_title
;
 High-pressure crystal chemistry of cubanite, CuFe2S3
 P = 0 GPa, in air
;
_chemical_formula_sum 'Cu Fe2 S3'
_cell_length_a 6.46
_cell_length_b 11.10
_cell_length_c 6.22
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 446.011
_symmetry_space_group_name_H-M 'P c m n'
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