data_[Ba12Mg2In6]
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 [P2_1/m]
_cell_length_a [10.7482]
_cell_length_b [6.0676]
_cell_length_c [13.7158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba6MgIn3]
_chemical_formula_sum '[Ba12 Mg2 In6]'
_cell_volume [846.8796]
_cell_formula_units_Z [2]
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  0.1104  0.7500  0.8730  1
  Ba  Ba1  2  0.1335  0.7500  0.1559  1
  Ba  Ba2  2  0.1737  0.2500  0.6941  1
  Ba  Ba3  2  0.2637  0.7500  0.5034  1
  Ba  Ba4  2  0.3508  0.2500  0.3286  1
  Ba  Ba5  2  0.4719  0.7500  0.0833  1
  Mg  Mg6  2  0.0390  0.2500  0.4071  1
  In  In7  2  0.2253  0.2500  0.0257  1
  In  In8  2  0.3908  0.7500  0.7804  1
  In  In9  2  0.4697  0.2500  0.6302  1
]