data_[Al2Co16B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2435]
_cell_length_b [9.3831]
_cell_length_c [3.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(Co4B)2]
_chemical_formula_sum '[Al2 Co16 B4]'
_cell_volume [224.3353]
_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
[
  Al  Al0  2  0.0000  0.0000  0.5000  1
  Co  Co1  8  0.2031  0.1278  0.0884  1
  Co  Co2  4  0.0000  0.2539  0.5000  1
  Co  Co3  4  0.0983  0.5000  0.2995  1
  B  B4  4  0.0000  0.3118  0.0000  1
]