data_[Ca5Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.9221]
_cell_length_b [10.9221]
_cell_length_c [18.5075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ca5Cl12]
_chemical_formula_sum '[Ca5 Cl12]'
_cell_volume [1911.9995]
_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
[
  Ca  Ca0  3  0.0000  0.7470  0.4962  1
  Ca  Ca1  2  0.3333  0.6667  0.5305  1
  Cl  Cl2  6  0.1912  0.4055  0.5780  1
  Cl  Cl3  3  0.0000  0.5524  0.4134  1
  Cl  Cl4  2  0.3333  0.6667  0.3884  1
  Cl  Cl5  1  0.0000  0.0000  0.4655  1
]