data_[Zr4Ta4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0639]
_cell_length_b [11.6914]
_cell_length_c [3.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ZrTaB4]
_chemical_formula_sum '[Zr4 Ta4 B16]'
_cell_volume [247.4309]
_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  4  0.1289  0.8511  0.0000  1
  Ta  Ta1  4  0.1371  0.5891  0.0000  1
  B  B2  4  0.0224  0.3033  0.5000  1
  B  B3  4  0.1198  0.4500  0.5000  1
  B  B4  4  0.1267  0.0317  0.5000  1
  B  B5  4  0.1986  0.1898  0.5000  1
]