data_[Ca2S4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0591]
_cell_length_b [7.1022]
_cell_length_c [10.2344]
_cell_angle_alpha [86.8418]
_cell_angle_beta [84.6015]
_cell_angle_gamma [89.8819]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(SCl)2]
_chemical_formula_sum '[Ca2 S4 Cl4]'
_cell_volume [293.2856]
_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  0.2336  0.2459  0.5687  1.0
  S  S1  2  0.1893  0.7977  0.9677  1.0
  S  S2  2  0.2040  0.1764  0.9179  1.0
  Cl  Cl3  2  0.2825  0.0062  0.3587  1.0
  Cl  Cl4  2  0.2841  0.5157  0.3575  1.0
]