data_[Ca4Sb2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4477]
_cell_length_b [8.4477]
_cell_length_c [3.6854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2SbCl2]
_chemical_formula_sum '[Ca4 Sb2 Cl4]'
_cell_volume [263.0008]
_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  0.1708  0.3292  0.0000  1
  Sb  Sb1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  4  0.1274  0.6274  0.5000  1
]