data_[Ba4Ga4I4]
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 [C2/m]
_cell_length_a [8.1263]
_cell_length_b [4.6961]
_cell_length_c [13.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGaI]
_chemical_formula_sum '[Ba4 Ga4 I4]'
_cell_volume [506.4355]
_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  0.0531  0.0000  0.6913  1.0
  Ga  Ga1  4  0.1664  0.5000  0.4994  1.0
  I  I2  4  0.2363  0.0000  0.1509  1.0
]