data_ZrNbB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbB2
_chemical_formula_sum   'Zr1 Nb1 B2'
_cell_volume   54.34
_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
  Zr  Zr3  1  0.0  0.0  0.28  1.0
  Nb  Nb2  1  0.61  0.0  0.91  1.0
  B  B0  1  0.61  0.0  0.28  1.0
  B  B1  1  0.0  0.0  0.58  1.0

data_ZrNbB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbB2
_chemical_formula_sum   'Zr1 Nb1 B2'
_cell_volume   54.34
_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
  Zr  Zr0  1  0.0  0.0  0.28  1.0
  Nb  Nb1  1  0.61  0.0  0.91  1.0
  B  B2  1  0.0  0.0  0.58  1.0
  B  B3  1  0.61  0.0  0.28  1.0

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