data_[Te1Mo2S3]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2779]
_cell_length_b [3.2779]
_cell_length_c [13.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeMo2S3]
_chemical_formula_sum '[Te1 Mo2 S3]'
_cell_volume [127.2863]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.8810  1.0
  Mo  Mo1  1  0.3333  0.6667  0.2512  1.0
  Mo  Mo2  1  0.6667  0.3333  0.7379  1.0
  S  S3  1  0.3333  0.6667  0.6275  1.0
  S  S4  1  0.6667  0.3333  0.1387  1.0
  S  S5  1  0.6667  0.3333  0.3637  1.0
]