data_[Ca8Sc4In4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3943]
_cell_length_b [13.1074]
_cell_length_c [11.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2ScInO5]
_chemical_formula_sum '[Ca8 Sc4 In4 O20]'
_cell_volume [503.8666]
_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  0.0827  0.6711  1.0
  Ca  Ca1  4  0.0000  0.1530  0.2668  1.0
  Sc  Sc2  4  0.0000  0.4624  0.4525  1.0
  In  In3  4  0.0000  0.2384  0.0176  1.0
  O  O4  4  0.0000  0.0706  0.0439  1.0
  O  O5  4  0.0000  0.2616  0.6584  1.0
  O  O6  4  0.0000  0.2930  0.3985  1.0
  O  O7  4  0.0000  0.3982  0.0295  1.0
  O  O8  4  0.0000  0.4868  0.7857  1.0
]