data_GaCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   144.34
_cell_angle_beta   144.34
_cell_angle_gamma   51.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuNi
_chemical_formula_sum   'Ga1 Cu1 Ni1'
_cell_volume   36.99
_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
  Ga  Ga1  1  0.0  0.0  0.83  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.8  1.0

data_GaCuNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   115.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaCuNi
_chemical_formula_sum   'Ga2 Cu2 Ni2'
_cell_volume   73.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ga  Ga0  2  0.0  0.0  0.17  1.0
  Cu  Cu1  2  0.0  0.0  1.0  1.0
  Ni  Ni2  2  0.0  0.0  0.2  1.0

Ga Cu Ni
Ga Cu Ni 0 2 o o o 0 1 o o + 1 2 o o - 