data_MgTlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.41
_cell_angle_alpha   108.07
_cell_angle_beta   108.07
_cell_angle_gamma   36.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlNi2
_chemical_formula_sum   'Mg1 Tl1 Ni2'
_cell_volume   62.53
_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
  Mg  Mg0  1  0.72  0.0  0.85  1.0
  Tl  Tl3  1  0.14  0.0  0.26  1.0
  Ni  Ni1  1  0.33  0.0  0.07  1.0
  Ni  Ni2  1  0.49  0.0  0.08  1.0

data_MgTlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.41
_cell_length_c   5.02
_cell_angle_alpha   108.07
_cell_angle_beta   108.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlNi2
_chemical_formula_sum   'Mg1 Tl1 Ni2'
_cell_volume   62.53
_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
  Mg  Mg0  1  0.0  0.85  0.72  1.0
  Tl  Tl1  1  0.0  0.26  0.14  1.0
  Ni  Ni2  1  0.0  0.07  0.33  1.0
  Ni  Ni3  1  0.0  0.08  0.49  1.0

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