data_[Ba13Mg2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3474]
_cell_length_b [10.2530]
_cell_length_c [11.4422]
_cell_angle_alpha [65.1832]
_cell_angle_beta [89.7057]
_cell_angle_gamma [79.7840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13Mg2]
_chemical_formula_sum '[Ba13 Mg2]'
_cell_volume [872.1390]
_cell_formula_units_Z [1]
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  0.0355  0.5758  0.6388  1.0
  Ba  Ba1  2  0.1770  0.9969  0.6473  1.0
  Ba  Ba2  2  0.2349  0.5869  0.0061  1.0
  Ba  Ba3  2  0.2984  0.1004  0.2480  1.0
  Ba  Ba4  2  0.4114  0.2253  0.8539  1.0
  Ba  Ba5  2  0.4831  0.3422  0.4309  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg7  2  0.1885  0.7273  0.3145  1.0
]