data_[Ba6Ga4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9750]
_cell_length_b [4.4248]
_cell_length_c [9.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(GaAs2)2]
_chemical_formula_sum '[Ba6 Ga4 As8]'
_cell_volume [549.0678]
_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  4  0.1298  0.5000  0.7310  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  4  0.1880  0.5000  0.3472  1.0
  As  As3  4  0.1143  0.0000  0.4126  1.0
  As  As4  4  0.1843  0.5000  0.0963  1.0
]