data_[Sr12Cl6F18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3248]
_cell_length_b [3.9815]
_cell_length_c [10.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2ClF3]
_chemical_formula_sum '[Sr12 Cl6 F18]'
_cell_volume [646.5871]
_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
[
  Sr  Sr0  4  0.0354  0.5000  0.7862  1
  Sr  Sr1  4  0.1416  0.5000  0.4592  1
  Sr  Sr2  4  0.1932  0.0000  0.1389  1
  Cl  Cl3  4  0.1599  0.0000  0.7105  1
  Cl  Cl4  2  0.0000  0.0000  0.0000  1
  F  F5  4  0.0400  0.0000  0.3216  1
  F  F6  4  0.1234  0.5000  0.2119  1
  F  F7  4  0.1761  0.5000  0.9671  1
  F  F8  4  0.2165  0.0000  0.3975  1
  F  F9  2  0.0000  0.5000  0.5000  1
]