data_[Ba36Mg3In21]
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 [R-3]
_cell_length_a [17.1987]
_cell_length_b [17.1987]
_cell_length_c [11.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12MgIn7]
_chemical_formula_sum '[Ba36 Mg3 In21]'
_cell_volume [2821.7784]
_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  18  0.0366  0.4405  0.3003  1.0
  Ba  Ba1  18  0.0384  0.1714  0.2649  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  In  In3  18  0.0484  0.1933  0.9375  1.0
  In  In4  3  0.0000  0.0000  0.5000  1.0
]