data_[Ba6Mg6Bi6I6]
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
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9891]
_cell_length_b [4.9891]
_cell_length_c [48.3504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaMgBiI]
_chemical_formula_sum '[Ba6 Mg6 Bi6 I6]'
_cell_volume [1042.2731]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0862  1.0
  Mg  Mg1  6  0.0000  0.0000  0.3122  1.0
  Bi  Bi2  6  0.0000  0.0000  0.3739  1.0
  I  I3  6  0.0000  0.0000  0.2079  1.0
]