data_[Ca6S4O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7753]
_cell_length_b [5.5487]
_cell_length_c [11.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3S2O]
_chemical_formula_sum '[Ca6 S4 O2]'
_cell_volume [242.8309]
_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  0.0000  0.5000  0.3561  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  S  S2  4  0.0000  0.0000  0.3295  1
  O  O3  2  0.0000  0.0000  0.0000  1
]