data_Zr2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiB
_chemical_formula_sum   'Zr2 Ni1 B1'
_cell_volume   61.37
_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  Zr2  1  0.52  0.56  0.62  1.0
  Zr  Zr3  1  0.52  0.44  0.62  1.0
  Ni  Ni1  1  0.03  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2NiB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2NiB
_chemical_formula_sum   'Zr2 Ni1 B1'
_cell_volume   61.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.62  0.44  0.52  1.0
  Ni  Ni1  1  0.0  0.0  0.03  1.0
  B  B2  1  0.0  0.0  0.0  1.0

Zr Zr Ni B