data_[Ca4Sc2Sn2O12]
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
  Sn  1.9600  1.4500  0.8300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6064]
_cell_length_b [5.7845]
_cell_length_c [9.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2ScSnO6]
_chemical_formula_sum '[Ca4 Sc2 Sn2 O12]'
_cell_volume [258.0272]
_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  4  0.2668  0.5541  0.7505  1.0
  Sc  Sc1  2  0.5000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1380  0.5424  0.2482  1.0
  O  O4  4  0.2589  0.2071  0.0590  1.0
  O  O5  4  0.3536  0.7035  0.0568  1.0
]