data_[Ba12Mg8Ga8]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.0371]
_cell_length_b [8.8159]
_cell_length_c [15.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ba3(MgGa)2]
_chemical_formula_sum '[Ba12 Mg8 Ga8]'
_cell_volume [972.0443]
_cell_formula_units_Z [4]
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  8  0.0945  0.5965  0.1099  1
  Ba  Ba1  4  0.3519  0.2402  0.2500  1
  Mg  Mg2  8  0.4002  0.5545  0.5815  1
  Ga  Ga3  4  0.1949  0.6262  0.7500  1
  Ga  Ga4  4  0.3300  0.2500  0.0000  1
]