data_[Tm2Sc6O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7045]
_cell_length_b [3.1916]
_cell_length_c [8.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmSc3O6]
_chemical_formula_sum '[Tm2 Sc6 O12]'
_cell_volume [233.1539]
_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
[
  Tm  Tm0  2  0.0541  0.7500  0.6923  1.0
  Sc  Sc1  2  0.1671  0.7500  0.0899  1.0
  Sc  Sc2  2  0.3215  0.2500  0.4909  1.0
  Sc  Sc3  2  0.4478  0.7500  0.8305  1.0
  O  O4  2  0.0758  0.2500  0.9056  1.0
  O  O5  2  0.1135  0.7500  0.4553  1.0
  O  O6  2  0.2025  0.2500  0.2437  1.0
  O  O7  2  0.2726  0.2500  0.7283  1.0
  O  O8  2  0.3994  0.7500  0.0612  1.0
  O  O9  2  0.4637  0.7500  0.6021  1.0
]