data_[Rb3Zr1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5241]
_cell_length_b [6.5562]
_cell_length_c [6.5556]
_cell_angle_alpha [63.4804]
_cell_angle_beta [63.4947]
_cell_angle_gamma [62.7412]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3ZrF6]
_chemical_formula_sum '[Rb3 Zr1 F6]'
_cell_volume [212.4796]
_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  2  0.2580  0.2606  0.2337  1.0
  Rb  Rb1  1  0.5000  0.5000  0.5000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.1036  0.7529  0.3134  1.0
  F  F4  2  0.2661  0.7096  0.8598  1.0
  F  F5  2  0.2981  0.1368  0.8208  1.0
]