data_NaSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.02
_cell_angle_alpha   116.82
_cell_angle_beta   116.82
_cell_angle_gamma   40.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2B
_chemical_formula_sum   'Na1 Si2 B1'
_cell_volume   73.14
_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  0.87  0.0  0.64  1.0
  Si  Si2  1  0.34  0.0  0.64  1.0
  Si  Si3  1  0.39  0.0  0.64  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaSi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.6
_cell_length_c   5.7
_cell_angle_alpha   70.65
_cell_angle_beta   73.64
_cell_angle_gamma   69.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2B
_chemical_formula_sum   'Na1 Si2 B1'
_cell_volume   73.14
_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  0.23  0.64  1.0
  Si  Si1  1  0.0  0.71  0.64  1.0
  Si  Si2  1  0.0  0.75  0.64  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Si Si B