data_ZrNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   136.01
_cell_angle_beta   136.01
_cell_angle_gamma   63.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiB2
_chemical_formula_sum   'Zr1 Ni1 B2'
_cell_volume   47.52
_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  0.74  0.97  1.0
  Ni  Ni2  1  0.0  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.74  0.0  0.97  1.0

data_ZrNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   4.64
_cell_angle_alpha   111.99
_cell_angle_beta   111.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiB2
_chemical_formula_sum   'Zr1 Ni1 B2'
_cell_volume   47.52
_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  0.77  0.74  0.77  1.0
  Ni  Ni1  1  0.06  0.0  0.06  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.03  0.0  0.77  1.0

Zr Ni B B