data_[Ba12Ga4As4]
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 [18.0207]
_cell_length_b [4.5799]
_cell_length_c [9.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3GaAs]
_chemical_formula_sum '[Ba12 Ga4 As4]'
_cell_volume [785.5257]
_cell_formula_units_Z [4]
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  0.0532  0.0000  0.1592  1.0
  Ba  Ba1  4  0.1029  0.5000  0.5875  1.0
  Ba  Ba2  4  0.2381  0.0000  0.8245  1.0
  Ga  Ga3  4  0.2150  0.0000  0.4460  1.0
  As  As4  4  0.1126  0.5000  0.9358  1.0
]