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 [P2_1/m]
_cell_length_a [9.6805]
_cell_length_b [4.6117]
_cell_length_c [9.7711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl(TeMo)3]
_chemical_formula_sum '[Tl2 Te6 Mo6]'
_cell_volume [379.8831]
_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  0.3311  0.7500  0.6644  1.0
  Te  Te1  2  0.0474  0.2500  0.6901  1.0
  Te  Te2  2  0.3104  0.2500  0.3522  1.0
  Te  Te3  2  0.3579  0.7500  0.0430  1.0
  Mo  Mo4  2  0.0219  0.7500  0.8544  1.0
  Mo  Mo5  2  0.1462  0.7500  0.1655  1.0
  Mo  Mo6  2  0.1680  0.2500  0.0197  1.0
]