data_[Rb1Sc1Cu1Br6]
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 [P1]
_cell_length_a [6.7384]
_cell_length_b [6.8365]
_cell_length_c [7.6253]
_cell_angle_alpha [92.8204]
_cell_angle_beta [94.4934]
_cell_angle_gamma [113.5352]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbScCuBr6]
_chemical_formula_sum '[Rb1 Sc1 Cu1 Br6]'
_cell_volume [319.8161]
_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  0.9588  0.0240  0.0020  1.0
  Sc  Sc1  1  0.3268  0.6812  0.5081  1.0
  Cu  Cu2  1  0.6899  0.3542  0.4796  1.0
  Br  Br3  1  0.0064  0.6363  0.2734  1.0
  Br  Br4  1  0.0148  0.3626  0.6585  1.0
  Br  Br5  1  0.3613  0.9615  0.7553  1.0
  Br  Br6  1  0.4041  0.3967  0.2850  1.0
  Br  Br7  1  0.6115  0.9940  0.3338  1.0
  Br  Br8  1  0.6266  0.5897  0.7043  1.0
]