data_Tl2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   145.35
_cell_angle_beta   129.65
_cell_angle_gamma   62.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeSe
_chemical_formula_sum   'Tl2 Ge1 Se1'
_cell_volume   112.58
_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  0.0  0.71  1.0
  Tl  Tl3  1  0.9  0.0  0.82  1.0
  Ge  Ge0  1  0.0  0.0  0.99  1.0
  Se  Se1  1  0.0  0.71  0.3  1.0

data_Tl2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.43
_cell_length_c   6.38
_cell_angle_alpha   115.17
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeSe
_chemical_formula_sum   'Tl2 Ge1 Se1'
_cell_volume   112.58
_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  0.71  0.71  1.0
  Tl  Tl1  1  0.0  0.82  0.92  1.0
  Ge  Ge2  1  0.0  0.99  0.99  1.0
  Se  Se3  1  0.29  0.58  0.58  1.0

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