data_[Mg2Cr1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6005]
_cell_length_b [3.6005]
_cell_length_c [20.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2CrS3]
_chemical_formula_sum '[Mg2 Cr1 S3]'
_cell_volume [262.2813]
_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
[
  Mg  Mg0  2  0.5000  0.5000  0.3782  1
  Cr  Cr1  1  0.0000  0.0000  0.5000  1
  S  S2  2  0.0000  0.0000  0.3707  1
  S  S3  1  0.5000  0.5000  0.5000  1
]