data_[Sc2Si2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0092]
_cell_length_b [3.4323]
_cell_length_c [7.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScSiBr2]
_chemical_formula_sum '[Sc2 Si2 Br4]'
_cell_volume [247.7372]
_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  0.4550  0.0000  0.6014  1
  Si  Si1  2  0.1801  0.0000  0.6502  1
  Br  Br2  2  0.0372  0.0000  0.9024  1
  Br  Br3  2  0.3277  0.5000  0.3460  1
]