data_[Ca8C4Cl10]
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 [C2/m]
_cell_length_a [18.2875]
_cell_length_b [3.9603]
_cell_length_c [7.6252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4C2Cl5]
_chemical_formula_sum '[Ca8 C4 Cl10]'
_cell_volume [524.9582]
_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  4  0.0011  0.0000  0.7243  1
  Ca  Ca1  4  0.1778  0.5000  0.6456  1
  C  C2  4  0.0373  0.5000  0.5265  1
  Cl  Cl3  4  0.1637  0.0000  0.8810  1
  Cl  Cl4  4  0.1681  0.0000  0.3723  1
  Cl  Cl5  2  0.0000  0.5000  0.0000  1
]