data_MgTa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   4.39
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Ni
_chemical_formula_sum   'Mg1 Ta2 Ni1'
_cell_volume   65.85
_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  0.54  0.0  0.8  1.0
  Ta  Ta2  1  0.03  0.0  0.39  1.0
  Ta  Ta3  1  0.76  0.2  0.37  1.0
  Ni  Ni1  1  0.81  0.2  0.12  1.0

data_MgTa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.39
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Ni
_chemical_formula_sum   'Mg1 Ta2 Ni1'
_cell_volume   65.85
_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  0.54  0.0  0.8  1.0
  Ta  Ta1  1  0.03  0.0  0.39  1.0
  Ta  Ta2  1  0.76  0.2  0.37  1.0
  Ni  Ni3  1  0.81  0.2  0.12  1.0

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