data_[Sc4Se2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2207]
_cell_length_b [3.4576]
_cell_length_c [4.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc2SeBr]
_chemical_formula_sum '[Sc4 Se2 Br2]'
_cell_volume [164.2725]
_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  0.0050  0.0000  0.9252  1
  Sc  Sc1  2  0.2534  0.5000  0.3376  1
  Se  Se2  2  0.4836  0.0000  0.4020  1
  Br  Br3  2  0.2580  0.0000  0.8352  1
]