data_[Sc2Br2Cl2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4003]
_cell_length_b [6.6150]
_cell_length_c [6.9307]
_cell_angle_alpha [100.3173]
_cell_angle_beta [101.5903]
_cell_angle_gamma [117.6960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScBrClO2]
_chemical_formula_sum '[Sc2 Br2 Cl2 O4]'
_cell_volume [241.6325]
_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  0.1685  0.8381  0.9987  1
  Br  Br1  2  0.0081  0.5835  0.2608  1
  Cl  Cl2  2  0.4150  0.9953  0.7562  1
  O  O3  2  0.1000  0.0935  0.1976  1
  O  O4  2  0.2073  0.2016  0.0673  1
]