data_[Ca2Sn4S10]
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 [P-1]
_cell_length_a [6.9653]
_cell_length_b [7.1965]
_cell_length_c [9.1252]
_cell_angle_alpha [104.3518]
_cell_angle_beta [103.7904]
_cell_angle_gamma [105.9257]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSn2S5]
_chemical_formula_sum '[Ca2 Sn4 S10]'
_cell_volume [402.4204]
_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  2  0.3675  0.6749  0.6939  1.0
  Sn  Sn1  2  0.3059  0.6708  0.2434  1.0
  Sn  Sn2  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn3  1  0.0000  0.0000  0.5000  1.0
  S  S4  2  0.0501  0.6508  0.3826  1.0
  S  S5  2  0.1058  0.9114  0.7475  1.0
  S  S6  2  0.2897  0.3547  0.0605  1.0
  S  S7  2  0.3342  0.9124  0.1007  1.0
  S  S8  2  0.3806  0.2552  0.5301  1.0
]