data_[Ba4Tl1Ga1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.1096]
_cell_length_b [4.7901]
_cell_length_c [9.8397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4TlGaI2]
_chemical_formula_sum '[Ba4 Tl1 Ga1 I2]'
_cell_volume [366.1186]
_cell_formula_units_Z [1]
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  0.2512  0.5000  0.2361  1.0
  Ba  Ba1  2  0.2636  0.0000  0.7703  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Ga  Ga3  1  0.5000  0.5000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]