data_[Rb6Ca6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.8060]
_cell_length_b [7.8060]
_cell_length_c [25.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbCaBr3]
_chemical_formula_sum '[Rb6 Ca6 Br18]'
_cell_volume [1355.8957]
_cell_formula_units_Z [6]
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  3  -0.0000  0.0000  0.5000  1.0
  Rb  Rb1  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  6  0.0000  0.0000  0.3289  1.0
  Br  Br3  18  0.0100  0.6228  0.0648  1.0
]