data_[Ba2Sc2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3817]
_cell_length_b [3.8769]
_cell_length_c [7.4138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaScBr2]
_chemical_formula_sum '[Ba2 Sc2 Br4]'
_cell_volume [263.8254]
_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
[
  Ba  Ba0  2  0.2702  0.5000  0.2620  1
  Sc  Sc1  2  0.0113  0.5000  0.6658  1
  Br  Br2  2  0.0044  0.0000  0.9596  1
  Br  Br3  2  0.2141  0.0000  0.6126  1
]