data_[Ba5Ga5Ge1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.9888]
_cell_length_b [5.9888]
_cell_length_c [10.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba5Ga5Ge]
_chemical_formula_sum '[Ba5 Ga5 Ge1]'
_cell_volume [340.6138]
_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  0.0000  0.0000  0.3245  1.0
  Ba  Ba1  2  0.3333  0.6667  0.8002  1.0
  Ba  Ba2  1  0.6667  0.3333  0.0000  1.0
  Ga  Ga3  3  0.0258  0.5129  0.5000  1.0
  Ga  Ga4  2  0.6667  0.3333  0.6772  1.0
  Ge  Ge5  1  0.0000  0.0000  0.0000  1.0
]