data_[Ba6Mg3In3]
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 [R3m]
_cell_length_a [5.2675]
_cell_length_b [5.2675]
_cell_length_c [21.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2MgIn]
_chemical_formula_sum '[Ba6 Mg3 In3]'
_cell_volume [519.8544]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0305  1.0
  Ba  Ba1  3  0.0000  0.0000  0.2205  1.0
  Mg  Mg2  3  0.0000  0.0000  0.7959  1.0
  In  In3  3  0.0000  0.0000  0.4531  1.0
]