data_TlGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   147.57
_cell_angle_beta   147.57
_cell_angle_gamma   46.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeSe
_chemical_formula_sum   'Tl1 Ge1 Se1'
_cell_volume   77.93
_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  0.89  1.0
  Ge  Ge0  1  0.0  0.0  0.47  1.0
  Se  Se1  1  0.0  0.0  0.45  1.0

data_TlGeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGeSe
_chemical_formula_sum   'Tl2 Ge2 Se2'
_cell_volume   155.85
_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  0.39  0.5  0.89  1.0
  Ge  Ge1  2  0.47  0.0  0.47  1.0
  Se  Se2  2  0.45  0.0  0.45  1.0

Tl Ge Se
Tl Ge Se 0 2 o o o 0 1 o o o 1 2 o o o 