data_NaYB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.14
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYB2
_chemical_formula_sum   'Na1 Y1 B2'
_cell_volume   78.07
_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  Na2  1  0.78  0.0  0.99  1.0
  Y  Y3  1  0.59  0.57  0.76  1.0
  B  B0  1  0.87  0.0  0.0  1.0
  B  B1  1  0.87  0.57  0.67  1.0

data_NaYB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.78
_cell_length_c   6.82
_cell_angle_alpha   105.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYB2
_chemical_formula_sum   'Na1 Y1 B2'
_cell_volume   78.07
_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  0.22  0.01  1.0
  Y  Y1  1  0.43  0.41  0.24  1.0
  B  B2  1  0.0  0.13  1.0  1.0
  B  B3  1  0.43  0.13  0.33  1.0

Na Y B B
Na Y B B 0 2 o o + 1 3 o o o 