data_[Zr9Co27B18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4255]
_cell_length_b [8.4255]
_cell_length_c [9.0584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrCo3B2]
_chemical_formula_sum '[Zr9 Co27 B18]'
_cell_volume [556.8934]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.3301  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  Co  Co2  18  0.0013  0.5006  0.1944  1.0
  Co  Co3  9  0.0000  0.5000  0.5000  1.0
  B  B4  18  0.0000  0.3757  0.0000  1.0
]