data_ZrCoNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoNi2
_chemical_formula_sum   'Zr1 Co1 Ni2'
_cell_volume   52.32
_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
  Zr  Zr3  1  0.87  0.87  0.0  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.87  0.87  1.0
  Ni  Ni2  1  0.87  0.0  0.87  1.0

data_ZrCoNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCoNi2
_chemical_formula_sum   'Zr2 Co2 Ni4'
_cell_volume   104.65
_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
  Zr  Zr0  2  0.37  0.5  -0.0  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  4  0.44  0.44  0.87  1.0

Zr Co Ni Ni
Zr Co Ni Ni 0 2 + o - 0 3 o + - 0 1 + + o 1 3 - o - 1 2 o - - 2 3 - + o 