data_[Sc4Cu4Br4]
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 [C2/m]
_cell_length_a [7.2319]
_cell_length_b [3.9394]
_cell_length_c [10.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCuBr]
_chemical_formula_sum '[Sc4 Cu4 Br4]'
_cell_volume [292.5210]
_cell_formula_units_Z [4]
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  4  0.0389  0.5000  0.1561  1.0
  Cu  Cu1  4  0.1626  0.0000  0.0000  1.0
  Br  Br2  4  0.2231  0.5000  0.6796  1.0
]