data_GaCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   131.8
_cell_angle_beta   131.8
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuNi2
_chemical_formula_sum   'Ga1 Cu1 Ni2'
_cell_volume   47.28
_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  0.81  0.81  1.0
  Cu  Cu0  1  0.0  0.0  0.61  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.81  0.0  0.81  1.0

data_GaCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   4.43
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuNi2
_chemical_formula_sum   'Ga1 Cu1 Ni2'
_cell_volume   47.28
_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  Ga0  1  1.0  0.81  1.0  1.0
  Cu  Cu1  1  0.61  0.61  0.61  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.81  1.0  1.0  1.0

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