data_[K1Ca2As1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2890]
_cell_length_b [8.5710]
_cell_length_c [6.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KCa2AsCl8]
_chemical_formula_sum '[K1 Ca2 As1 Cl8]'
_cell_volume [350.6586]
_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  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2507  0.5000  1.0
  As  As2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2266  0.2070  0.1639  1.0
  Cl  Cl4  2  0.2542  0.0000  0.6844  1.0
  Cl  Cl5  2  0.2797  0.5000  0.6382  1.0
]