data_[Ba2Mg6In18]
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 [C2/m]
_cell_length_a [6.2698]
_cell_length_b [15.0904]
_cell_length_c [7.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(MgIn3)3]
_chemical_formula_sum '[Ba2 Mg6 In18]'
_cell_volume [701.5305]
_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  0.0000  0.0000  0.0000  1
  Mg  Mg1  4  0.2500  0.2500  0.0000  1
  Mg  Mg2  2  0.0000  0.5000  0.5000  1
  In  In3  8  0.1002  0.6098  0.2169  1
  In  In4  8  0.1782  0.1780  0.3505  1
  In  In5  2  0.0000  0.0000  0.5000  1
]