data_NaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   10.31
_cell_angle_alpha   15.88
_cell_angle_beta   15.88
_cell_angle_gamma   15.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb2Ni
_chemical_formula_sum   'Na1 Nb2 Ni1'
_cell_volume   71.56
_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  0.15  1.0
  Nb  Nb1  1  0.0  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.36  1.0
  Ni  Ni3  1  0.0  0.0  0.5  1.0

data_NaNb2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   99.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaNb2Ni
_chemical_formula_sum   'Na2 Nb4 Ni2'
_cell_volume   143.13
_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  0.85  1.0
  Nb  Nb1  2  0.0  0.0  0.64  1.0
  Nb  Nb2  2  0.0  0.0  0.67  1.0
  Ni  Ni3  2  0.0  0.0  0.5  1.0

Na Nb Nb Ni
Na Nb Nb Ni 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 