data_NaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   149.87
_cell_angle_beta   123.05
_cell_angle_gamma   65.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2B
_chemical_formula_sum   'Na1 Ni2 B1'
_cell_volume   49.64
_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  Na1  1  0.0  0.0  0.13  1.0
  Ni  Ni2  1  0.28  0.0  0.46  1.0
  Ni  Ni3  1  0.0  0.35  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.69
_cell_length_c   4.92
_cell_angle_alpha   118.47
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2B
_chemical_formula_sum   'Na1 Ni2 B1'
_cell_volume   49.64
_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  0.87  0.87  0.87  1.0
  Ni  Ni1  1  0.33  0.68  0.68  1.0
  Ni  Ni2  1  0.82  0.54  0.82  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Ni Ni B
Na Ni Ni B 0 3 o o o 0 1 o o o 0 2 o - - 0 2 o o o 1 2 o o o 