data_Te2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   4.11
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   110.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PSe
_chemical_formula_sum   'Te2 P1 Se1'
_cell_volume   104.43
_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  0.06  0.0  0.18  1.0
  Te  Te3  1  0.05  0.06  0.59  1.0
  P  P0  1  0.57  0.0  0.26  1.0
  Se  Se1  1  0.25  0.06  0.36  1.0

data_Te2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   5.16
_cell_length_c   5.27
_cell_angle_alpha   110.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PSe
_chemical_formula_sum   'Te2 P1 Se1'
_cell_volume   104.43
_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  0.94  0.82  1.0
  Te  Te1  1  0.94  0.95  0.41  1.0
  P  P2  1  0.0  0.43  0.74  1.0
  Se  Se3  1  0.94  0.75  0.64  1.0

Te Te P Se
Te Te P Se 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 