data_[Ba1Te6Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5870]
_cell_length_b [9.5870]
_cell_length_c [4.6262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ba(TeMo)6]
_chemical_formula_sum '[Ba1 Te6 Mo6]'
_cell_volume [368.2342]
_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  1  0.6667  0.3333  0.5000  1.0
  Te  Te1  3  0.0326  0.7366  0.5000  1.0
  Te  Te2  3  0.3947  0.0353  0.0000  1.0
  Mo  Mo3  3  0.1594  0.5252  0.5000  1.0
  Mo  Mo4  3  0.1894  0.6969  0.0000  1.0
]