data_[Ca4S16]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9485]
_cell_length_b [7.0154]
_cell_length_c [10.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaS4]
_chemical_formula_sum '[Ca4 S16]'
_cell_volume [459.8028]
_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  4  0.2128  0.6602  0.7356  1
  S  S1  4  0.0336  0.6876  0.3989  1
  S  S2  4  0.1824  0.0972  0.6092  1
  S  S3  4  0.2941  0.1983  0.4813  1
  S  S4  4  0.4409  0.0292  0.8086  1
]