data_[Fe1Bi1S1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3860]
_cell_length_b [5.3860]
_cell_length_c [5.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeBiSCl2]
_chemical_formula_sum '[Fe1 Bi1 S1 Cl2]'
_cell_volume [157.4388]
_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  0.5000  0.5000  0.5000  1
  Bi  Bi1  1  0.0000  0.0000  0.0000  1
  S  S2  1  0.0000  0.0000  0.5000  1
  Cl  Cl3  2  0.0000  0.5000  0.0000  1
]