data_[Fe1Cu5S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6412]
_cell_length_b [3.8302]
_cell_length_c [6.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeCu5S4]
_chemical_formula_sum '[Fe1 Cu5 S4]'
_cell_volume [160.7056]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Fe  Fe0  1  0.8649  0.0000  0.6104  1.0
  Cu  Cu1  1  0.1312  0.5000  0.8670  1.0
  Cu  Cu2  1  0.3694  0.5000  0.6001  1.0
  Cu  Cu3  1  0.3780  0.0000  0.1338  1.0
  Cu  Cu4  1  0.6101  0.0000  0.8619  1.0
  Cu  Cu5  1  0.8811  0.5000  0.1331  1.0
  S  S6  1  0.4998  0.0000  0.4924  1.0
  S  S7  1  0.5040  0.5000  0.0061  1.0
  S  S8  1  0.9930  0.0000  0.9860  1.0
  S  S9  1  0.9965  0.5000  0.4932  1.0
]