data_[Ca10Cl2]
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 [Cm]
_cell_length_a [13.0075]
_cell_length_b [3.7608]
_cell_length_c [9.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5Cl]
_chemical_formula_sum '[Ca10 Cl2]'
_cell_volume [450.7468]
_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  0.0657  0.0000  0.9879  1
  Ca  Ca1  2  0.1825  0.5000  0.3782  1
  Ca  Ca2  2  0.3017  0.0000  0.7470  1
  Ca  Ca3  2  0.3865  0.0000  0.1934  1
  Ca  Ca4  2  0.4857  0.5000  0.5574  1
  Cl  Cl5  2  0.2447  0.5000  0.9694  1
]