data_[K8Sc12F40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3203]
_cell_length_b [6.1711]
_cell_length_c [8.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sc3F10]
_chemical_formula_sum '[K8 Sc12 F40]'
_cell_volume [933.7607]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.1133  0.5000  0.7248  1
  K  K1  4  0.2074  0.5000  0.3360  1
  Sc  Sc2  4  0.0000  0.2355  0.0000  1
  Sc  Sc3  4  0.0836  0.0000  0.4839  1
  Sc  Sc4  4  0.1779  0.0000  0.0196  1
  F  F5  8  0.1116  0.2669  0.0172  1
  F  F6  8  0.1505  0.2383  0.5001  1
  F  F7  4  0.0000  0.2110  0.5000  1
  F  F8  4  0.0217  0.5000  0.1746  1
  F  F9  4  0.0340  0.0000  0.2206  1
  F  F10  4  0.1257  0.0000  0.7506  1
  F  F11  4  0.2244  0.0000  0.2654  1
  F  F12  4  0.2500  0.2500  0.0000  1
]