data_[Ba12Mg12Ga8]
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 [Pnma]
_cell_length_a [9.1772]
_cell_length_b [17.6953]
_cell_length_c [6.6854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3Mg3Ga2]
_chemical_formula_sum '[Ba12 Mg12 Ga8]'
_cell_volume [1085.6571]
_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  0.0353  0.6054  0.6173  1
  Ba  Ba1  4  0.1603  0.7500  0.1378  1
  Mg  Mg2  8  0.1675  0.5350  0.1119  1
  Mg  Mg3  4  0.1769  0.2500  0.1152  1
  Ga  Ga4  8  0.1233  0.1005  0.8802  1
]