data_[Rb12Mn4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.4511]
_cell_length_b [9.4511]
_cell_length_c [15.3396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb3MnBr5]
_chemical_formula_sum '[Rb12 Mn4 Br20]'
_cell_volume [1370.1736]
_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
[
  Rb  Rb0  8  0.1615  0.3385  0.5000  1.0
  Rb  Rb1  4  0.0000  0.0000  0.2500  1.0
  Mn  Mn2  4  0.0000  0.5000  0.2500  1.0
  Br  Br3  16  0.1467  0.3533  0.1504  1.0
  Br  Br4  4  0.0000  0.0000  0.0000  1.0
]