data_[Zr4Ni4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6050]
_cell_length_b [6.6592]
_cell_length_c [6.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZrNiB]
_chemical_formula_sum '[Zr4 Ni4 B4]'
_cell_volume [154.4862]
_cell_formula_units_Z [4]
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  2  0.0000  0.0000  0.2989  1
  Zr  Zr1  2  0.0000  0.5000  0.2454  1
  Ni  Ni2  4  0.0000  0.2138  0.9470  1
  B  B3  4  0.0000  0.2540  0.6152  1
]