data_NaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   135.16
_cell_angle_beta   135.16
_cell_angle_gamma   65.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2B
_chemical_formula_sum   'Na1 Ni2 B1'
_cell_volume   44.32
_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  Na1  1  0.71  0.0  0.89  1.0
  Ni  Ni2  1  0.0  0.0  0.78  1.0
  Ni  Ni3  1  0.0  0.71  0.89  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   3.42
_cell_length_b   3.42
_cell_length_c   4.49
_cell_angle_alpha   112.42
_cell_angle_beta   112.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2B
_chemical_formula_sum   'Na1 Ni2 B1'
_cell_volume   44.32
_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  0.11  0.0  0.82  1.0
  Ni  Ni1  1  0.22  0.0  0.22  1.0
  Ni  Ni2  1  0.82  0.71  0.82  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Ni Ni B