data_[Sr8Ca4Sc4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6357]
_cell_length_b [14.2099]
_cell_length_c [10.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2CaScO5]
_chemical_formula_sum '[Sr8 Ca4 Sc4 O20]'
_cell_volume [538.4121]
_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
[
  Sr  Sr0  4  0.0000  0.1162  0.6873  1
  Sr  Sr1  4  0.0000  0.1297  0.2867  1
  Ca  Ca2  4  0.0000  0.2151  0.0069  1
  Sc  Sc3  4  0.0000  0.4756  0.4788  1
  O  O4  4  0.0000  0.0478  0.0563  1
  O  O5  4  0.0000  0.2882  0.6567  1
  O  O6  4  0.0000  0.3372  0.3752  1
  O  O7  4  0.0000  0.3782  0.9920  1
  O  O8  4  0.0000  0.4918  0.2841  1
]