data_[Sc4Ni2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8540]
_cell_length_b [3.5438]
_cell_length_c [19.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2NiBr6]
_chemical_formula_sum '[Sc4 Ni2 Br12]'
_cell_volume [1462.6178]
_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
[
  Sc  Sc0  4  0.1216  0.0000  0.5578  1
  Ni  Ni1  2  0.0000  0.5000  0.5000  1
  Br  Br2  4  0.0437  0.5000  0.6210  1
  Br  Br3  4  0.1092  0.5000  0.4545  1
  Br  Br4  4  0.2114  0.5000  0.5976  1
]