data_[Sc2Cr2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3902]
_cell_length_b [3.4949]
_cell_length_c [4.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCrBr2]
_chemical_formula_sum '[Sc2 Cr2 Br4]'
_cell_volume [236.3171]
_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  0.5000  1
  Cr  Cr1  2  0.0000  0.5000  0.0000  1
  Br  Br2  4  0.1381  0.5000  0.7137  1
]