data_[Cr2S2Br1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5021]
_cell_length_b [4.7510]
_cell_length_c [8.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cr2S2BrCl]
_chemical_formula_sum '[Cr2 S2 Br1 Cl1]'
_cell_volume [141.3683]
_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
[
  Cr  Cr0  1  0.0000  0.5000  0.1187  1.0
  Cr  Cr1  1  0.5000  0.0000  0.8739  1.0
  S  S2  1  0.0000  0.0000  0.0650  1.0
  S  S3  1  0.5000  0.5000  0.9287  1.0
  Br  Br4  1  0.5000  0.5000  0.3316  1.0
  Cl  Cl5  1  0.0000  0.0000  0.6821  1.0
]