data_MgCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   4.07
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuNi2
_chemical_formula_sum   'Mg1 Cu1 Ni2'
_cell_volume   50.14
_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  Mg1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.85  0.0  0.38  1.0
  Ni  Ni2  1  0.62  0.03  0.26  1.0
  Ni  Ni3  1  0.09  0.03  0.5  1.0

data_MgCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.07
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuNi2
_chemical_formula_sum   'Mg1 Cu1 Ni2'
_cell_volume   50.14
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.85  0.0  0.38  1.0
  Ni  Ni2  1  0.09  0.03  0.5  1.0
  Ni  Ni3  1  0.62  0.03  0.26  1.0

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