data_Na2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.95
_cell_angle_alpha   100.26
_cell_angle_beta   100.26
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiB
_chemical_formula_sum   'Na2 Ni1 B1'
_cell_volume   77.28
_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  0.04  0.0  0.08  1.0
  Na  Na2  1  0.05  0.0  0.65  1.0
  Ni  Ni3  1  0.13  0.0  0.86  1.0
  B  B0  1  0.17  0.0  0.86  1.0

data_Na2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.95
_cell_angle_alpha   79.74
_cell_angle_beta   79.74
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiB
_chemical_formula_sum   'Na2 Ni1 B1'
_cell_volume   77.28
_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  0.95  0.0  0.65  1.0
  Na  Na1  1  0.96  0.0  0.08  1.0
  Ni  Ni2  1  0.87  0.0  0.86  1.0
  B  B3  1  0.83  0.0  0.86  1.0

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