data_[Te4Mo4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4416]
_cell_length_b [3.4416]
_cell_length_c [29.1028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TeMoSe]
_chemical_formula_sum '[Te4 Mo4 Se4]'
_cell_volume [298.5373]
_cell_formula_units_Z [4]
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  0.3333  0.6667  0.5650  1.0
  Te  Te1  2  0.3333  0.6667  0.6925  1.0
  Mo  Mo2  2  0.3333  0.6667  0.3713  1.0
  Mo  Mo3  2  0.3333  0.6667  0.8783  1.0
  Se  Se4  2  0.3333  0.6667  0.0657  1.0
  Se  Se5  2  0.3333  0.6667  0.1779  1.0
]