data_TlCdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.44
_cell_length_c   3.79
_cell_angle_alpha   77.45
_cell_angle_beta   69.19
_cell_angle_gamma   33.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdSe
_chemical_formula_sum   'Tl1 Cd1 Se1'
_cell_volume   83.29
_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  0.01  0.97  1.0
  Cd  Cd0  1  0.3  0.01  0.34  1.0
  Se  Se1  1  0.3  0.01  0.72  1.0

data_TlCdSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   12.03
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   127.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCdSe
_chemical_formula_sum   'Tl2 Cd2 Se2'
_cell_volume   166.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.5  0.73  1.0
  Cd  Cd1  2  0.35  0.0  0.36  1.0
  Se  Se2  2  0.47  0.5  0.98  1.0

Tl Cd Se