data_[Sc6Cu6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9374]
_cell_length_b [3.9374]
_cell_length_c [32.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScCuBr]
_chemical_formula_sum '[Sc6 Cu6 Br6]'
_cell_volume [430.7368]
_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  0.2379  1.0
  Sc  Sc1  3  0.0000  0.0000  0.3463  1.0
  Cu  Cu2  3  0.0000  0.0000  0.6254  1.0
  Cu  Cu3  3  0.0000  0.0000  0.9588  1.0
  Br  Br4  3  0.0000  0.0000  0.0665  1.0
  Br  Br5  3  0.0000  0.0000  0.8511  1.0
]