data_Na2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.48
_cell_angle_alpha   99.91
_cell_angle_beta   99.91
_cell_angle_gamma   57.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2VB
_chemical_formula_sum   'Na2 V1 B1'
_cell_volume   76.49
_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  0.55  0.0  0.77  1.0
  Na  Na2  1  0.27  0.0  0.16  1.0
  V  V3  1  0.43  0.0  0.45  1.0
  B  B0  1  0.41  0.0  0.96  1.0

data_Na2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.51
_cell_length_c   7.48
_cell_angle_alpha   99.91
_cell_angle_beta   90.0
_cell_angle_gamma   118.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2VB
_chemical_formula_sum   'Na2 V1 B1'
_cell_volume   76.49
_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  0.45  0.23  1.0
  Na  Na1  1  0.0  0.73  0.84  1.0
  V  V2  1  0.0  0.57  0.55  1.0
  B  B3  1  0.0  0.59  0.04  1.0

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