data_TePSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   3.97
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   109.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePSe2
_chemical_formula_sum   'Te1 P1 Se2'
_cell_volume   91.17
_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  Te3  1  0.56  0.0  0.38  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.78  0.98  0.67  1.0
  Se  Se2  1  0.34  0.98  0.09  1.0

data_TePSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.83
_cell_length_c   5.06
_cell_angle_alpha   109.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePSe2
_chemical_formula_sum   'Te1 P1 Se2'
_cell_volume   91.17
_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  0.0  0.44  0.62  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.02  0.22  0.33  1.0
  Se  Se3  1  0.02  0.66  0.91  1.0

Te P Se Se