data_[K4Ca4Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.1315]
_cell_length_b [5.8441]
_cell_length_c [19.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [KCaSc]
_chemical_formula_sum '[K4 Ca4 Sc4]'
_cell_volume [466.5075]
_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  0.0000  0.0000  0.3264  1
  Ca  Ca1  4  0.0000  0.0000  0.0180  1
  Sc  Sc2  4  0.0000  0.0000  0.6556  1
]