data_TlTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   32.55
_cell_angle_beta   32.55
_cell_angle_gamma   32.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeSe2
_chemical_formula_sum   'Tl1 Te1 Se2'
_cell_volume   115.41
_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  0.0  0.0  0.86  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.01  1.0
  Se  Se1  1  0.0  0.0  0.71  1.0

data_TlTeSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.43
_cell_length_b   4.29
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   108.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlTeSe2
_chemical_formula_sum   'Tl2 Te2 Se4'
_cell_volume   230.81
_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  0.0  0.0  0.14  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.29  1.0
  Se  Se3  2  0.0  0.0  0.99  1.0

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