data_CaZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   4.95
_cell_angle_alpha   102.64
_cell_angle_beta   102.64
_cell_angle_gamma   33.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNi2
_chemical_formula_sum   'Ca1 Zr1 Ni2'
_cell_volume   73.07
_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  0.79  0.0  0.89  1.0
  Zr  Zr3  1  0.33  0.0  0.01  1.0
  Ni  Ni1  1  0.18  0.0  0.77  1.0
  Ni  Ni2  1  0.0  0.0  0.37  1.0

data_CaZrNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.95
_cell_length_c   5.26
_cell_angle_alpha   102.64
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNi2
_chemical_formula_sum   'Ca1 Zr1 Ni2'
_cell_volume   73.07
_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  0.89  0.79  1.0
  Zr  Zr1  1  0.0  0.01  0.33  1.0
  Ni  Ni2  1  0.0  0.37  0.0  1.0
  Ni  Ni3  1  0.0  0.77  0.18  1.0

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