data_GaCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   127.74
_cell_angle_beta   127.74
_cell_angle_gamma   77.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuNi2
_chemical_formula_sum   'Ga1 Cu1 Ni2'
_cell_volume   46.64
_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  0.33  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.87  0.66  1.0
  Ni  Ni3  1  0.87  0.0  0.66  1.0

data_GaCuNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   128.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaCuNi2
_chemical_formula_sum   'Ga2 Cu2 Ni4'
_cell_volume   93.28
_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  0.17  0.5  0.67  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  4  0.27  0.06  0.21  1.0

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