data_[K4Ca2Cu4I12]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9108]
_cell_length_b [8.4642]
_cell_length_c [8.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ca(CuI3)2]
_chemical_formula_sum '[K4 Ca2 Cu4 I12]'
_cell_volume [922.9205]
_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
[
  K  K0  4  0.2184  0.5000  0.1806  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0467  0.0000  0.2663  1.0
  I  I3  8  0.0625  0.2546  0.8006  1.0
  I  I4  4  0.2466  0.5000  0.5899  1.0
]