data_CaZnNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.35
_cell_angle_alpha   111.88
_cell_angle_beta   111.88
_cell_angle_gamma   59.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnNi2
_chemical_formula_sum   'Ca1 Zn1 Ni2'
_cell_volume   73.13
_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  0.0  1.0
  Zn  Zn3  1  0.48  0.0  0.42  1.0
  Ni  Ni1  1  0.07  0.0  0.76  1.0
  Ni  Ni2  1  0.89  0.0  0.07  1.0

data_CaZnNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.19
_cell_length_c   5.35
_cell_angle_alpha   111.88
_cell_angle_beta   90.0
_cell_angle_gamma   119.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnNi2
_chemical_formula_sum   'Ca1 Zn1 Ni2'
_cell_volume   73.13
_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  0.0  1.0
  Zn  Zn1  1  0.0  0.52  0.58  1.0
  Ni  Ni2  1  0.0  0.11  0.93  1.0
  Ni  Ni3  1  0.0  0.93  0.24  1.0

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