data_TlCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   4.04
_cell_angle_alpha   90.22
_cell_angle_beta   90.22
_cell_angle_gamma   31.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdSe2
_chemical_formula_sum   'Tl1 Cd1 Se2'
_cell_volume   108.34
_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  0.27  0.0  0.56  1.0
  Cd  Cd0  1  0.9  0.0  0.5  1.0
  Se  Se1  1  0.27  0.0  0.57  1.0
  Se  Se2  1  0.11  0.0  0.48  1.0

data_TlCdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.04
_cell_length_c   7.18
_cell_angle_alpha   90.22
_cell_angle_beta   105.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdSe2
_chemical_formula_sum   'Tl1 Cd1 Se2'
_cell_volume   108.34
_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  0.56  0.27  1.0
  Cd  Cd1  1  0.0  0.5  0.9  1.0
  Se  Se2  1  0.0  0.48  0.11  1.0
  Se  Se3  1  0.0  0.57  0.27  1.0

Tl Cd Se Se
Tl Cd Se Se 0 2 o o o 0 3 o o o 1 3 + o o 2 3 o o o 