data_[Ca8Sc4Tl4O20]
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
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3562]
_cell_length_b [13.2580]
_cell_length_c [11.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2ScTlO5]
_chemical_formula_sum '[Ca8 Sc4 Tl4 O20]'
_cell_volume [525.2769]
_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  0.0759  0.6642  1.0
  Ca  Ca1  4  0.0000  0.1592  0.2597  1.0
  Sc  Sc2  4  0.0000  0.2476  0.0217  1.0
  Tl  Tl3  4  0.0000  0.4544  0.4435  1.0
  O  O4  4  0.0000  0.0860  0.0590  1.0
  O  O5  4  0.0000  0.2528  0.6547  1.0
  O  O6  4  0.0000  0.2728  0.4110  1.0
  O  O7  4  0.0000  0.3966  0.0348  1.0
  O  O8  4  0.0000  0.4821  0.7754  1.0
]