data_[Ba2In2Ga2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3838]
_cell_length_b [7.2830]
_cell_length_c [8.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaInGaS4]
_chemical_formula_sum '[Ba2 In2 Ga2 S8]'
_cell_volume [377.0031]
_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
[
  Ba  Ba0  2  0.2283  0.2500  0.0816  1
  In  In1  2  0.2879  0.2500  0.6466  1
  Ga  Ga2  2  0.2048  0.7500  0.3199  1
  S  S3  4  0.0390  0.0125  0.7255  1
  S  S4  2  0.3846  0.7500  0.1071  1
  S  S5  2  0.4828  0.7500  0.5518  1
]