data_NbBW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   128.0
_cell_angle_beta   128.0
_cell_angle_gamma   76.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBW2
_chemical_formula_sum   'Nb1 B1 W2'
_cell_volume   58.62
_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
  Nb  Nb1  1  0.02  0.0  0.8  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.61  1.0
  W  W3  1  0.0  0.02  0.8  1.0

data_NbBW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.6
_cell_angle_alpha   116.0
_cell_angle_beta   116.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBW2
_chemical_formula_sum   'Nb1 B1 W2'
_cell_volume   58.62
_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
  Nb  Nb0  1  0.2  0.0  0.21  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.21  0.02  0.21  1.0
  W  W3  1  0.39  0.0  0.39  1.0

Nb B W W
Nb B W W 0 3 o o o 0 1 o o + 0 2 o o o 1 3 o o - 2 3 o o o 