data_TlGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.35
_cell_angle_alpha   103.44
_cell_angle_beta   103.44
_cell_angle_gamma   51.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Ni
_chemical_formula_sum   'Tl1 Ga2 Ni1'
_cell_volume   82.36
_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  0.92  0.0  0.07  1.0
  Ga  Ga0  1  0.14  0.0  0.91  1.0
  Ga  Ga1  1  0.7  0.0  0.23  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TlGa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.15
_cell_length_c   6.35
_cell_angle_alpha   103.44
_cell_angle_beta   90.0
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Ni
_chemical_formula_sum   'Tl1 Ga2 Ni1'
_cell_volume   82.36
_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  0.08  0.93  1.0
  Ga  Ga1  1  0.0  0.3  0.77  1.0
  Ga  Ga2  1  0.0  0.86  0.09  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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