data_[Ga2Cu2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8123]
_cell_length_b [7.5509]
_cell_length_c [5.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaCuS2]
_chemical_formula_sum '[Ga2 Cu2 S4]'
_cell_volume [153.6346]
_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
[
  Ga  Ga0  2  0.0000  0.8608  0.1227  1.0
  Cu  Cu1  2  0.0000  0.3796  0.1592  1.0
  S  S2  2  0.0000  0.1293  0.8934  1.0
  S  S3  2  0.0000  0.6171  0.8915  1.0
]