data_[Ga5P3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8227]
_cell_length_b [11.4393]
_cell_length_c [5.4777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ga5(PS)3]
_chemical_formula_sum '[Ga5 P3 S3]'
_cell_volume [239.5322]
_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
[
  Ga  Ga0  2  0.0000  0.1583  0.9988  1.0
  Ga  Ga1  2  0.5000  0.3307  0.5067  1.0
  Ga  Ga2  1  0.0000  0.5000  0.0106  1.0
  P  P3  2  0.0000  0.3277  0.2534  1.0
  P  P4  1  0.5000  0.5000  0.7563  1.0
  S  S5  2  0.5000  0.1609  0.7401  1.0
  S  S6  1  0.0000  0.0000  0.2351  1.0
]