data_[Sc6Zn6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1511]
_cell_length_b [3.1511]
_cell_length_c [30.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScZnB]
_chemical_formula_sum '[Sc6 Zn6 B6]'
_cell_volume [260.5159]
_cell_formula_units_Z [6]
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
[
  Sc  Sc0  3  0.0000  0.0000  0.1031  1
  Sc  Sc1  3  0.0000  0.0000  0.9889  1
  Zn  Zn2  3  0.0000  0.0000  0.5791  1
  Zn  Zn3  3  0.0000  0.0000  0.8463  1
  B  B4  3  0.0000  0.0000  0.3792  1
  B  B5  3  0.0000  0.0000  0.7127  1
]