data_[Rb6Ca2F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3318]
_cell_length_b [6.8645]
_cell_length_c [6.8922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb3CaF6]
_chemical_formula_sum '[Rb6 Ca2 F12]'
_cell_volume [441.1895]
_cell_formula_units_Z [2]
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  4  0.2440  0.5292  0.2241  1.0
  Rb  Rb1  2  0.0000  0.5003  0.5000  1.0
  Ca  Ca2  2  0.0000  0.0067  0.0000  1.0
  F  F3  4  0.0635  0.7852  0.8278  1.0
  F  F4  4  0.0763  0.2467  0.8736  1.0
  F  F5  4  0.2145  0.9353  0.3424  1.0
]