data_[Ba12Mg12In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6435]
_cell_length_b [18.0848]
_cell_length_c [6.7785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3Mg3In2]
_chemical_formula_sum '[Ba12 Mg12 In8]'
_cell_volume [1182.1709]
_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  0.0427  0.6049  0.6247  1
  Ba  Ba1  4  0.1675  0.7500  0.1337  1
  Mg  Mg2  8  0.1747  0.5349  0.1158  1
  Mg  Mg3  4  0.1713  0.2500  0.1151  1
  In  In4  8  0.1139  0.1027  0.8759  1
]