data_TePSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePSe
_chemical_formula_sum   'Te1 P1 Se1'
_cell_volume   69.33
_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  Te2  1  0.02  0.16  0.43  1.0
  P  P0  1  0.0  0.0  0.03  1.0
  Se  Se1  1  0.0  0.33  0.46  1.0

data_TePSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePSe
_chemical_formula_sum   'Te1 P1 Se1'
_cell_volume   69.33
_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  0.02  0.16  0.43  1.0
  P  P1  1  0.0  0.0  0.03  1.0
  Se  Se2  1  0.0  0.33  0.46  1.0

Te P Se
Te P Se 0 2 o o o 0 1 o o o 1 2 o o o 