data_Mg2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.2
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuNi
_chemical_formula_sum   'Mg2 Cu1 Ni1'
_cell_volume   59.46
_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  0.51  0.6  0.67  1.0
  Mg  Mg2  1  0.51  0.6  0.49  1.0
  Cu  Cu0  1  0.0  0.0  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Mg2CuNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.2
_cell_length_b   3.01
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2CuNi
_chemical_formula_sum   'Mg2 Cu1 Ni1'
_cell_volume   59.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.49  1.0
  Mg  Mg1  1  0.6  0.5  0.67  1.0
  Cu  Cu2  1  0.0  0.0  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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