data_[Sc2Cu2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9266]
_cell_length_b [4.1198]
_cell_length_c [10.3157]
_cell_angle_alpha [89.0891]
_cell_angle_beta [89.3578]
_cell_angle_gamma [61.5423]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScCuBr]
_chemical_formula_sum '[Sc2 Cu2 Br2]'
_cell_volume [146.6912]
_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  0.4737  0.5433  0.1549  1.0
  Cu  Cu1  2  0.1614  0.1774  0.0001  1.0
  Br  Br2  2  0.1409  0.1987  0.3182  1.0
]