data_[Tl6Re3Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2312]
_cell_length_b [3.2312]
_cell_length_c [28.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tl2ReMo]
_chemical_formula_sum '[Tl6 Re3 Mo3]'
_cell_volume [256.0144]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0071  1
  Tl  Tl1  3  0.0000  0.0000  0.2432  1
  Re  Re2  3  0.0000  0.0000  0.7624  1
  Mo  Mo3  3  0.0000  0.0000  0.4872  1
]