data_[Ca8Al4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8042]
_cell_length_b [17.1180]
_cell_length_c [12.1369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2AlInS5]
_chemical_formula_sum '[Ca8 Al4 In4 S20]'
_cell_volume [790.3584]
_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  0.0000  0.1048  0.6646  1
  Ca  Ca1  4  0.0000  0.1265  0.3179  1
  Al  Al2  4  0.0000  0.4403  0.4327  1
  In  In3  4  0.0000  0.2159  0.0341  1
  S  S4  4  0.0000  0.0451  0.0377  1
  S  S5  4  0.0000  0.2805  0.6823  1
  S  S6  4  0.0000  0.3119  0.3848  1
  S  S7  4  0.0000  0.3623  0.9985  1
  S  S8  4  0.0000  0.4988  0.7713  1
]