data_TlGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   4.76
_cell_angle_alpha   100.94
_cell_angle_beta   100.94
_cell_angle_gamma   29.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaSe2
_chemical_formula_sum   'Tl1 Ga1 Se2'
_cell_volume   117.79
_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  0.13  0.0  0.41  1.0
  Ga  Ga0  1  0.47  0.0  0.62  1.0
  Se  Se1  1  0.11  0.0  0.16  1.0
  Se  Se2  1  0.74  0.0  0.47  1.0

data_TlGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.76
_cell_length_c   7.19
_cell_angle_alpha   100.94
_cell_angle_beta   104.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaSe2
_chemical_formula_sum   'Tl1 Ga1 Se2'
_cell_volume   117.79
_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  0.41  0.13  1.0
  Ga  Ga1  1  0.0  0.62  0.47  1.0
  Se  Se2  1  0.0  0.16  0.11  1.0
  Se  Se3  1  0.0  0.47  0.74  1.0

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