data_Mg2TaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.72
_cell_angle_alpha   113.55
_cell_angle_beta   113.55
_cell_angle_gamma   29.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaNi
_chemical_formula_sum   'Mg2 Ta1 Ni1'
_cell_volume   66.78
_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  0.41  0.0  0.93  1.0
  Mg  Mg1  1  0.6  0.0  0.37  1.0
  Ta  Ta3  1  0.5  0.0  0.15  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Mg2TaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.72
_cell_length_c   5.66
_cell_angle_alpha   113.55
_cell_angle_beta   104.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaNi
_chemical_formula_sum   'Mg2 Ta1 Ni1'
_cell_volume   66.78
_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  0.37  0.6  1.0
  Mg  Mg1  1  0.0  0.93  0.41  1.0
  Ta  Ta2  1  0.0  0.15  0.5  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Mg Mg Ta Ni
Mg Mg Ta Ni 0 2 o o + 0 3 + o + 0 3 o o + 0 3 + - + 1 2 o o o 1 3 + o + 1 3 o o o 2 3 + o o 2 3 o o o 3 3 + - o 