data_[Ca4Sn2S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3140]
_cell_length_b [3.7494]
_cell_length_c [6.7354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Sn(SO)2]
_chemical_formula_sum '[Ca4 Sn2 S4 O4]'
_cell_volume [262.1539]
_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  0.2029  0.0000  0.7423  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.0692  0.5000  0.3194  1.0
  O  O3  4  0.1814  0.0000  0.0641  1.0
]