data_[Te1Mo1Se2]
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 [Pm]
_cell_length_a [6.5352]
_cell_length_b [3.1619]
_cell_length_c [6.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TeMoSe2]
_chemical_formula_sum '[Te1 Mo1 Se2]'
_cell_volume [125.4970]
_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  0.9066  0.0000  0.4357  1
  Mo  Mo1  1  0.8401  0.5000  0.7282  1
  Se  Se2  1  0.1721  0.5000  0.0487  1
  Se  Se3  1  0.5811  0.0000  0.7874  1
]