data_Tl2CdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdSe
_chemical_formula_sum   'Tl2 Cd1 Se1'
_cell_volume   123.37
_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  Tl2  1  0.68  0.0  0.72  1.0
  Tl  Tl3  1  0.68  0.0  0.64  1.0
  Cd  Cd0  1  0.0  0.0  0.18  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2CdSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2CdSe
_chemical_formula_sum   'Tl2 Cd1 Se1'
_cell_volume   123.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.68  0.0  0.64  1.0
  Tl  Tl1  1  0.68  0.0  0.72  1.0
  Cd  Cd2  1  0.0  0.0  0.18  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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