data_NaZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   17.33
_cell_angle_beta   17.33
_cell_angle_gamma   17.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2Ni
_chemical_formula_sum   'Na1 Zn2 Ni1'
_cell_volume   64.32
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.24  1.0
  Zn  Zn3  1  0.0  0.0  0.54  1.0
  Ni  Ni1  1  0.0  0.0  0.89  1.0

data_NaZn2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   2.83
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZn2Ni
_chemical_formula_sum   'Na2 Zn4 Ni2'
_cell_volume   128.64
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.46  1.0
  Zn  Zn2  2  0.0  0.0  0.76  1.0
  Ni  Ni3  2  0.0  0.0  0.11  1.0

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