data_NaSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   5.68
_cell_length_c   3.21
_cell_angle_alpha   79.97
_cell_angle_beta   68.32
_cell_angle_gamma   31.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSiB
_chemical_formula_sum   'Na1 Si1 B1'
_cell_volume   51.43
_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  0.78  0.67  0.7  1.0
  Si  Si2  1  0.78  0.67  0.64  1.0
  B  B0  1  0.78  0.67  0.45  1.0

data_NaSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.57
_cell_length_b   10.79
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   123.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSiB
_chemical_formula_sum   'Na2 Si2 B2'
_cell_volume   102.85
_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  0.17  0.5  0.52  1.0
  Si  Si1  2  0.17  0.5  0.58  1.0
  B  B2  2  0.17  0.5  0.76  1.0

Na Si B