data_[Ca6As2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [15.1119]
_cell_length_b [4.1948]
_cell_length_c [21.0431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3AsCl3]
_chemical_formula_sum '[Ca6 As2 Cl6]'
_cell_volume [1333.9508]
_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
[
  Ca  Ca0  2  0.2288  0.5000  0.5609  1
  Ca  Ca1  2  0.4198  0.0000  0.4107  1
  Ca  Ca2  2  0.4835  0.5000  0.5544  1
  As  As3  2  0.3559  0.0000  0.5378  1
  Cl  Cl4  2  0.0844  0.5000  0.4745  1
  Cl  Cl5  2  0.1323  0.0000  0.6244  1
  Cl  Cl6  2  0.4089  0.5000  0.3373  1
]