data_[Ca8Al4In4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9740]
_cell_length_b [18.2210]
_cell_length_c [12.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2AlInSe5]
_chemical_formula_sum '[Ca8 Al4 In4 Se20]'
_cell_volume [909.7738]
_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  0.1063  0.6650  1.0
  Ca  Ca1  4  0.0000  0.1225  0.3128  1.0
  Al  Al2  4  0.0000  0.4385  0.4360  1.0
  In  In3  4  0.0000  0.2179  0.0325  1.0
  Se  Se4  4  0.0000  0.0451  0.0462  1.0
  Se  Se5  4  0.0000  0.2791  0.6843  1.0
  Se  Se6  4  0.0000  0.3114  0.3808  1.0
  Se  Se7  4  0.0000  0.3625  0.9960  1.0
  Se  Se8  4  0.0000  0.4999  0.2704  1.0
]