data_TlInNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   147.07
_cell_angle_beta   135.24
_cell_angle_gamma   56.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInNi2
_chemical_formula_sum   'Tl1 In1 Ni2'
_cell_volume   67.65
_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  0.59  0.0  0.81  1.0
  In  In0  1  0.0  0.0  0.58  1.0
  Ni  Ni1  1  0.59  0.0  0.23  1.0
  Ni  Ni2  1  0.0  0.0  0.24  1.0

data_TlInNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.28
_cell_length_c   5.63
_cell_angle_alpha   112.38
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInNi2
_chemical_formula_sum   'Tl1 In1 Ni2'
_cell_volume   67.65
_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  0.78  0.19  0.78  1.0
  In  In1  1  0.42  0.42  0.42  1.0
  Ni  Ni2  1  0.37  0.77  0.37  1.0
  Ni  Ni3  1  0.76  0.76  0.76  1.0

Tl In Ni Ni
Tl In Ni Ni 0 3 + o + 1 2 - o o 1 3 o o o 