data_[Cr1Ga2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7157]
_cell_length_b [3.7157]
_cell_length_c [12.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cr(GaS2)2]
_chemical_formula_sum '[Cr1 Ga2 S4]'
_cell_volume [153.2926]
_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  0.0000  0.0000  1.0
  Ga  Ga1  2  0.3333  0.6667  0.2747  1.0
  S  S2  2  0.3333  0.6667  0.0971  1.0
  S  S3  2  0.3333  0.6667  0.6478  1.0
]