data_Tl2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   135.71
_cell_angle_beta   135.71
_cell_angle_gamma   64.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TeSe
_chemical_formula_sum   'Tl2 Te1 Se1'
_cell_volume   118.3
_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  0.0  0.36  0.65  1.0
  Tl  Tl3  1  0.36  0.0  0.65  1.0
  Te  Te1  1  0.0  0.0  0.3  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Tl2TeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   122.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2TeSe
_chemical_formula_sum   'Tl4 Te2 Se2'
_cell_volume   236.6
_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  4  0.32  0.32  0.29  1.0
  Te  Te1  2  0.0  0.0  0.3  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Tl Tl Te Se
Tl Tl Te Se 0 2 o o o 1 2 o o o 2 3 o o o 