data_[Ga3Mo12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.9871]
_cell_length_b [6.9871]
_cell_length_c [16.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ga(MoS2)4]
_chemical_formula_sum '[Ga3 Mo12 S24]'
_cell_volume [711.8489]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0007  1.0
  Mo  Mo1  9  0.0575  0.5288  0.1322  1.0
  Mo  Mo2  3  0.0000  0.0000  0.5981  1.0
  S  S3  9  0.0257  0.5128  0.8756  1.0
  S  S4  9  0.0300  0.5150  0.3770  1.0
  S  S5  3  0.0000  0.0000  0.3676  1.0
  S  S6  3  0.0000  0.0000  0.8633  1.0
]