data_[Cr2Sn2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9987]
_cell_length_b [3.4635]
_cell_length_c [8.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrSnS2]
_chemical_formula_sum '[Cr2 Sn2 S4]'
_cell_volume [167.4526]
_cell_formula_units_Z [2]
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  2  0.4821  0.5000  0.0001  1.0
  Sn  Sn1  2  0.2215  0.5000  0.4961  1.0
  S  S2  2  0.1723  0.5000  0.1638  1.0
  S  S3  2  0.2908  0.0000  0.8399  1.0
]