data_[Mg2Ga4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5611]
_cell_length_b [5.5611]
_cell_length_c [10.3214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mg(GaS2)2]
_chemical_formula_sum '[Mg2 Ga4 S8]'
_cell_volume [319.1919]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.2500  1.0
  Ga  Ga1  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  2  0.0000  0.5000  0.7500  1.0
  S  S3  8  0.2356  0.2614  0.8821  1.0
]