data_Tl2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.5
_cell_angle_alpha   114.71
_cell_angle_beta   114.71
_cell_angle_gamma   35.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ZnSe
_chemical_formula_sum   'Tl2 Zn1 Se1'
_cell_volume   108.97
_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  Tl1  1  0.08  0.0  0.82  1.0
  Tl  Tl2  1  0.4  0.0  0.41  1.0
  Zn  Zn3  1  0.04  0.0  0.67  1.0
  Se  Se0  1  0.69  0.0  0.44  1.0

data_Tl2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.5
_cell_length_c   6.14
_cell_angle_alpha   114.71
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ZnSe
_chemical_formula_sum   'Tl2 Zn1 Se1'
_cell_volume   108.97
_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  0.41  0.4  1.0
  Tl  Tl1  1  0.0  0.82  0.08  1.0
  Zn  Zn2  1  0.0  0.67  0.04  1.0
  Se  Se3  1  0.0  0.44  0.69  1.0

Tl Tl Zn Se
Tl Tl Zn Se 0 2 o o o 1 3 o o o 2 3 - o o 