data_Mg2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.72
_cell_angle_alpha   113.58
_cell_angle_beta   113.58
_cell_angle_gamma   35.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlNi
_chemical_formula_sum   'Mg2 Tl1 Ni1'
_cell_volume   76.62
_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  0.6  0.0  0.26  1.0
  Mg  Mg1  1  0.76  0.0  0.28  1.0
  Tl  Tl3  1  0.86  0.0  0.13  1.0
  Ni  Ni2  1  0.36  0.0  0.04  1.0

data_Mg2TlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.72
_cell_length_c   5.57
_cell_angle_alpha   113.58
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlNi
_chemical_formula_sum   'Mg2 Tl1 Ni1'
_cell_volume   76.62
_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  0.26  0.6  1.0
  Mg  Mg1  1  0.0  0.28  0.76  1.0
  Tl  Tl2  1  0.0  0.13  0.86  1.0
  Ni  Ni3  1  0.0  0.04  0.36  1.0

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