data_[Sr2Zr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8522]
_cell_length_b [6.7708]
_cell_length_c [5.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrZrF6]
_chemical_formula_sum '[Sr2 Zr2 F12]'
_cell_volume [273.7287]
_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
[
  Sr  Sr0  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0714  0.2081  0.2867  1.0
  F  F3  4  0.2304  0.5000  0.9556  1.0
]