data_CaZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNi2
_chemical_formula_sum   'Ca1 Zr1 Ni2'
_cell_volume   76.69
_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  0.4  1.0
  Zr  Zr3  1  0.23  0.0  0.39  1.0
  Ni  Ni1  1  0.23  0.0  0.93  1.0
  Ni  Ni2  1  0.0  0.0  0.72  1.0

data_CaZrNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaZrNi2
_chemical_formula_sum   'Ca1 Zr1 Ni2'
_cell_volume   76.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.4  1.0
  Zr  Zr1  1  0.23  0.0  0.39  1.0
  Ni  Ni2  1  0.0  0.0  0.72  1.0
  Ni  Ni3  1  0.23  0.0  0.93  1.0

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