data_TlGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.1
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Se
_chemical_formula_sum   'Tl1 Ga2 Se1'
_cell_volume   100.78
_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  0.98  0.55  0.18  1.0
  Ga  Ga0  1  0.38  0.0  0.39  1.0
  Ga  Ga1  1  0.22  0.55  0.53  1.0
  Se  Se2  1  0.36  0.0  0.43  1.0

data_TlGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.1
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Se
_chemical_formula_sum   'Tl1 Ga2 Se1'
_cell_volume   100.78
_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  0.98  0.55  0.18  1.0
  Ga  Ga1  1  0.22  0.55  0.53  1.0
  Ga  Ga2  1  0.38  0.0  0.39  1.0
  Se  Se3  1  0.36  0.0  0.43  1.0

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