data_[Ca4H4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5884]
_cell_length_b [5.5942]
_cell_length_c [8.1775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaHS]
_chemical_formula_sum '[Ca4 H4 S4]'
_cell_volume [252.5166]
_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  0.2118  0.0000  0.8331  1
  H  H1  4  0.0553  0.0000  0.4778  1
  S  S2  4  0.2074  0.5000  0.8168  1
]