data_[K1Ca1As1I6]
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
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.8427]
_cell_length_b [7.8427]
_cell_length_c [7.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KCaAsI6]
_chemical_formula_sum '[K1 Ca1 As1 I6]'
_cell_volume [413.1544]
_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
[
  K  K0  1  0.6667  0.3333  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  As  As2  1  0.3333  0.6667  0.5000  1.0
  I  I3  6  0.0460  0.3560  0.7212  1.0
]