data_[Ba12In8Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.8032]
_cell_length_b [12.9259]
_cell_length_c [16.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3In2Ge3]
_chemical_formula_sum '[Ba12 In8 Ge12]'
_cell_volume [1007.9058]
_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  8  0.0000  0.0661  0.6086  1.0
  Ba  Ba1  4  0.0000  0.3432  0.7500  1.0
  In  In2  8  0.0000  0.2355  0.0921  1.0
  Ge  Ge3  8  0.0000  0.3706  0.5461  1.0
  Ge  Ge4  4  0.0000  0.3542  0.2500  1.0
]