data_[Te6W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.7921]
_cell_length_b [3.3976]
_cell_length_c [6.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TeW]
_chemical_formula_sum '[Te6 W6]'
_cell_volume [289.9482]
_cell_formula_units_Z [6]
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
[
  Te  Te0  2  0.0206  0.0000  0.1089  1
  Te  Te1  2  0.1466  0.5000  0.7125  1
  Te  Te2  2  0.3623  0.0000  0.6077  1
  W  W3  2  0.1876  0.5000  0.3424  1
  W  W4  2  0.2347  0.0000  0.0895  1
  W  W5  2  0.3815  0.5000  0.3057  1
]