data_[Sc21Co3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0358]
_cell_length_b [14.0358]
_cell_length_c [9.7297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc7CoBr12]
_chemical_formula_sum '[Sc21 Co3 Br36]'
_cell_volume [1659.9743]
_cell_formula_units_Z [3]
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  18  0.0441  0.1599  0.8610  1.0
  Sc  Sc1  3  0.0000  0.0000  0.5000  1.0
  Co  Co2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0235  0.5869  0.6567  1.0
  Br  Br4  18  0.0493  0.1717  0.3361  1.0
]