data_[Zr2Ni2B2]
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 [P2_1/m]
_cell_length_a [4.6838]
_cell_length_b [3.1675]
_cell_length_c [5.3944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrNiB]
_chemical_formula_sum '[Zr2 Ni2 B2]'
_cell_volume [76.0958]
_cell_formula_units_Z [2]
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  0.4836  0.2500  0.2401  1
  Ni  Ni1  2  0.0127  0.2500  0.6889  1
  B  B2  2  0.0886  0.7500  0.9698  1
]