data_[Ca2Ac8In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6653]
_cell_length_b [7.6483]
_cell_length_c [11.4333]
_cell_angle_alpha [92.7920]
_cell_angle_beta [97.6466]
_cell_angle_gamma [110.4690]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(Ac2In)2]
_chemical_formula_sum '[Ca2 Ac8 In4]'
_cell_volume [538.3392]
_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  1  0.0128  0.0868  0.8969  1
  Ca  Ca1  1  0.3776  0.9252  0.7557  1
  Ac  Ac2  1  0.1974  0.9093  0.2144  1
  Ac  Ac3  1  0.2062  0.4234  0.2081  1
  Ac  Ac4  1  0.3628  0.2334  0.4853  1
  Ac  Ac5  1  0.5162  0.4856  0.7974  1
  Ac  Ac6  1  0.6257  0.7717  0.0825  1
  Ac  Ac7  1  0.6413  0.2621  0.0578  1
  Ac  Ac8  1  0.7700  0.8211  0.5502  1
  Ac  Ac9  1  0.9317  0.3838  0.6306  1
  In  In10  1  0.0672  0.6128  0.9365  1
  In  In11  1  0.2324  0.7113  0.4760  1
  In  In12  1  0.7732  0.5151  0.3263  1
  In  In13  1  0.7854  0.1085  0.3323  1
]