data_Tl2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   137.43
_cell_angle_beta   137.43
_cell_angle_gamma   61.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeSe
_chemical_formula_sum   'Tl2 Ge1 Se1'
_cell_volume   107.07
_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  0.25  0.65  1.0
  Tl  Tl3  1  0.25  0.0  0.65  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.31  1.0

data_Tl2GeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   120.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2GeSe
_chemical_formula_sum   'Tl4 Ge2 Se2'
_cell_volume   214.15
_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  0.38  0.38  0.41  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.31  1.0

Tl Tl Ge Se