data_[Tl2Te6Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.7387]
_cell_length_b [9.7387]
_cell_length_c [4.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tl(TeMo)3]
_chemical_formula_sum '[Tl2 Te6 Mo6]'
_cell_volume [379.4803]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  2  0.3333  0.6667  0.2500  1.0
  Te  Te1  6  0.0568  0.6955  0.7500  1.0
  Mo  Mo2  6  0.0266  0.8570  0.2500  1.0
]