data_[Ca12C12Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8605]
_cell_length_b [13.5119]
_cell_length_c [11.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3C3Cl2]
_chemical_formula_sum '[Ca12 C12 Cl8]'
_cell_volume [603.3661]
_cell_formula_units_Z [4]
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  8  0.0000  0.3432  0.0609  1.0
  Ca  Ca1  4  0.0000  0.1213  0.2500  1.0
  C  C2  8  0.0000  0.2673  0.6351  1.0
  C  C3  4  0.0000  0.2578  0.7500  1.0
  Cl  Cl4  4  0.0000  0.0000  0.0000  1.0
  Cl  Cl5  4  0.0000  0.4710  0.2500  1.0
]