data_[Sc2Ag6Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1986]
_cell_length_b [7.0836]
_cell_length_c [12.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc(AgBr2)3]
_chemical_formula_sum '[Sc2 Ag6 Br12]'
_cell_volume [558.2213]
_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  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  4  0.2795  0.0244  0.7589  1.0
  Ag  Ag2  2  0.5000  0.0000  0.5000  1.0
  Br  Br3  4  0.0679  0.1841  0.4159  1.0
  Br  Br4  4  0.2705  0.6702  0.4453  1.0
  Br  Br5  4  0.3375  0.0986  0.2269  1.0
]