data_[Ba4Ga4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7177]
_cell_length_b [4.8559]
_cell_length_c [17.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaGaI3]
_chemical_formula_sum '[Ba4 Ga4 I12]'
_cell_volume [841.7158]
_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  0.1443  0.2500  0.8064  1
  Ga  Ga1  4  0.1763  0.7500  0.5413  1
  I  I2  4  0.0025  0.2500  0.6200  1
  I  I3  4  0.1536  0.2500  0.2064  1
  I  I4  4  0.1565  0.7500  0.9462  1
]