data_[Ca4S4Cl4]
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 [Amm2]
_cell_length_a [5.2111]
_cell_length_b [4.0745]
_cell_length_c [13.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaSCl]
_chemical_formula_sum '[Ca4 S4 Cl4]'
_cell_volume [278.5227]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.7461  1.0
  Ca  Ca1  2  0.5000  0.0000  0.0075  1.0
  S  S2  4  0.2038  0.0000  0.3822  1.0
  Cl  Cl3  2  0.0000  0.0000  0.0973  1.0
  Cl  Cl4  2  0.5000  0.0000  0.6587  1.0
]