data_[Sc12In4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [10.6958]
_cell_length_b [6.4139]
_cell_length_c [7.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc3InO]
_chemical_formula_sum '[Sc12 In4 O4]'
_cell_volume [386.3074]
_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
[
  Sc  Sc0  4  0.4035  0.2456  0.5169  1.0
  Sc  Sc1  4  0.4933  0.2546  0.2024  1.0
  Sc  Sc2  2  0.1703  0.0000  0.0320  1.0
  Sc  Sc3  2  0.2395  0.5000  0.6938  1.0
  In  In4  2  0.1696  0.5000  0.0370  1.0
  In  In5  2  0.2424  0.0000  0.6896  1.0
  O  O6  2  0.4340  0.5000  0.7011  1.0
  O  O7  2  0.4493  0.0000  0.3625  1.0
]