data_[Ca4Sn6S16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9403]
_cell_length_b [7.5976]
_cell_length_c [6.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Sn3S8]
_chemical_formula_sum '[Ca4 Sn6 S16]'
_cell_volume [652.7495]
_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  0.2293  0.5000  0.6587  1.0
  Sn  Sn1  4  0.0000  0.2606  0.0000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.1131  0.2280  0.4018  1.0
  S  S4  4  0.1087  0.0000  0.9138  1.0
  S  S5  4  0.1193  0.5000  0.9576  1.0
]