data_[Cs1K1Ca2Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.4143]
_cell_length_b [5.4143]
_cell_length_c [8.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CsK(CaSb)2]
_chemical_formula_sum '[Cs1 K1 Ca2 Sb2]'
_cell_volume [251.9941]
_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
[
  Cs  Cs0  1  0.5000  0.5000  0.3655  1
  K  K1  1  0.0000  0.0000  0.6385  1
  Ca  Ca2  2  0.0000  0.5000  0.9987  1
  Sb  Sb3  1  0.0000  0.0000  0.1933  1
  Sb  Sb4  1  0.5000  0.5000  0.8053  1
]