data_Tl2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaSe
_chemical_formula_sum   'Tl2 Ga1 Se1'
_cell_volume   108.78
_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  Tl2  1  0.75  0.23  0.2  1.0
  Tl  Tl3  1  0.75  0.77  0.2  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.49  0.0  0.0  1.0

data_Tl2GaSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.4
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2GaSe
_chemical_formula_sum   'Tl2 Ga1 Se1'
_cell_volume   108.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.2  0.23  0.75  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.49  1.0

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