data_[Ti4Fe1Co1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8170]
_cell_length_b [6.4779]
_cell_length_c [6.7594]
_cell_angle_alpha [105.1144]
_cell_angle_beta [90.0112]
_cell_angle_gamma [116.2788]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti4FeCoS8]
_chemical_formula_sum '[Ti4 Fe1 Co1 S8]'
_cell_volume [218.5090]
_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
[
  Ti  Ti0  2  0.2649  0.0115  0.6273  1.0
  Ti  Ti1  2  0.2662  0.0133  0.1292  1.0
  Fe  Fe2  1  0.0000  0.5000  0.0000  1.0
  Co  Co3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.0417  0.2639  0.1880  1.0
  S  S5  2  0.0419  0.2616  0.6936  1.0
  S  S6  2  0.4418  0.7264  0.0569  1.0
  S  S7  2  0.4443  0.7282  0.5568  1.0
]