data_TlPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   2.89
_cell_angle_alpha   95.99
_cell_angle_beta   95.99
_cell_angle_gamma   126.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPSe2
_chemical_formula_sum   'Tl1 P1 Se2'
_cell_volume   89.97
_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
  Tl  Tl3  1  0.84  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.08  0.82  0.41  1.0
  Se  Se2  1  0.08  0.18  0.41  1.0

data_TlPSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.68
_cell_length_c   6.31
_cell_angle_alpha   63.29
_cell_angle_beta   84.01
_cell_angle_gamma   76.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPSe2
_chemical_formula_sum   'Tl1 P1 Se2'
_cell_volume   89.97
_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
  Tl  Tl0  1  0.0  0.0  0.84  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.59  0.18  0.9  1.0
  Se  Se3  1  0.59  0.82  0.26  1.0

Tl P Se Se
Tl P Se Se 0 1 + o o 0 3 + o o 1 2 o - o 1 2 o - - 1 3 o o o 2 3 o + o 