data_ZrNbB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   151.76
_cell_angle_beta   149.56
_cell_angle_gamma   42.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbB2
_chemical_formula_sum   'Zr1 Nb1 B2'
_cell_volume   55.86
_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  0.68  1.0
  Nb  Nb2  1  0.0  0.62  0.07  1.0
  B  B0  1  0.5  0.0  1.0  1.0
  B  B1  1  0.0  0.0  0.75  1.0

data_ZrNbB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.23
_cell_length_c   6.16
_cell_angle_alpha   105.22
_cell_angle_beta   104.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbB2
_chemical_formula_sum   'Zr1 Nb1 B2'
_cell_volume   55.86
_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  0.32  0.32  0.32  1.0
  Nb  Nb1  1  0.93  0.54  0.54  1.0
  B  B2  1  0.25  0.25  0.25  1.0
  B  B3  1  0.51  0.0  0.51  1.0

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