data_Tl2CdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   7.21
_cell_angle_alpha   107.67
_cell_angle_beta   107.67
_cell_angle_gamma   56.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdSe
_chemical_formula_sum   'Tl2 Cd1 Se1'
_cell_volume   130.11
_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  0.3  0.0  0.27  1.0
  Tl  Tl3  1  0.66  0.0  0.49  1.0
  Cd  Cd0  1  0.98  0.0  0.38  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2CdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.8
_cell_length_c   7.21
_cell_angle_alpha   107.67
_cell_angle_beta   90.0
_cell_angle_gamma   118.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdSe
_chemical_formula_sum   'Tl2 Cd1 Se1'
_cell_volume   130.11
_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  0.34  0.51  1.0
  Tl  Tl1  1  0.0  0.7  0.73  1.0
  Cd  Cd2  1  0.0  0.02  0.62  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Tl Cd Se