data_CaZnNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   146.3
_cell_angle_beta   130.78
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnNi2
_chemical_formula_sum   'Ca1 Zn1 Ni2'
_cell_volume   62.66
_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
  Ca  Ca0  1  0.0  0.0  0.93  1.0
  Zn  Zn3  1  0.54  0.0  0.29  1.0
  Ni  Ni1  1  0.54  0.0  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.25  1.0

data_CaZnNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.43
_cell_length_c   5.32
_cell_angle_alpha   114.61
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnNi2
_chemical_formula_sum   'Ca1 Zn1 Ni2'
_cell_volume   62.66
_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
  Ca  Ca0  1  0.07  0.07  0.07  1.0
  Zn  Zn1  1  0.25  0.71  0.25  1.0
  Ni  Ni2  1  0.27  0.73  0.27  1.0
  Ni  Ni3  1  0.75  0.75  0.75  1.0

Ca Zn Ni Ni
Ca Zn Ni Ni 0 3 o o + 1 2 o o o 