data_[Rb1Sc2Cu1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [7.9313]
_cell_length_b [8.0534]
_cell_length_c [8.3947]
_cell_angle_alpha [77.1316]
_cell_angle_beta [65.1506]
_cell_angle_gamma [82.5950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbSc2CuBr8]
_chemical_formula_sum '[Rb1 Sc2 Cu1 Br8]'
_cell_volume [473.9539]
_cell_formula_units_Z [1]
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
[
  Rb  Rb0  1  0.0000  0.5000  0.0000  1.0
  Sc  Sc1  2  0.0333  0.7556  0.4774  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.1658  0.1767  0.7391  1.0
  Br  Br4  2  0.1982  0.0546  0.2827  1.0
  Br  Br5  2  0.2062  0.4932  0.2969  1.0
  Br  Br6  2  0.2783  0.7041  0.6018  1.0
]