data_TlCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.97
_cell_angle_alpha   106.62
_cell_angle_beta   106.62
_cell_angle_gamma   52.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Se
_chemical_formula_sum   'Tl1 Cd2 Se1'
_cell_volume   109.5
_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  0.31  0.0  0.87  1.0
  Cd  Cd0  1  0.06  0.0  0.14  1.0
  Cd  Cd1  1  0.7  0.0  0.75  1.0
  Se  Se2  1  0.94  0.0  0.15  1.0

data_TlCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.58
_cell_length_c   6.97
_cell_angle_alpha   106.62
_cell_angle_beta   90.0
_cell_angle_gamma   116.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Se
_chemical_formula_sum   'Tl1 Cd2 Se1'
_cell_volume   109.5
_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  0.69  0.13  1.0
  Cd  Cd1  1  0.0  0.3  0.25  1.0
  Cd  Cd2  1  0.0  0.94  0.86  1.0
  Se  Se3  1  0.0  0.06  0.85  1.0

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