data_[Te1Mo1Se4]
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-1]
_cell_length_a [3.8228]
_cell_length_b [6.6283]
_cell_length_c [6.7847]
_cell_angle_alpha [99.4559]
_cell_angle_beta [90.0580]
_cell_angle_gamma [104.8161]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeMoSe4]
_chemical_formula_sum '[Te1 Mo1 Se4]'
_cell_volume [163.7745]
_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  0.0000  0.5000  0.0000  1
  Mo  Mo1  1  0.5000  0.5000  0.5000  1
  Se  Se2  2  0.1010  0.7296  0.3837  1
  Se  Se3  2  0.3914  0.2559  0.1541  1
]