data_[Sc2Mn1Tl1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3861]
_cell_length_b [5.3950]
_cell_length_c [5.7281]
_cell_angle_alpha [62.4333]
_cell_angle_beta [63.9734]
_cell_angle_gamma [61.5346]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc2MnTlO6]
_chemical_formula_sum '[Sc2 Mn1 Tl1 O6]'
_cell_volume [124.5247]
_cell_formula_units_Z [1]
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  1  0.4883  0.4923  0.5370  1.0
  Sc  Sc1  1  0.9771  0.9762  0.0765  1.0
  Mn  Mn2  1  0.1796  0.1862  0.4547  1.0
  Tl  Tl3  1  0.7024  0.7065  0.8950  1.0
  O  O4  1  0.1218  0.8006  0.7259  1.0
  O  O5  1  0.2542  0.5666  0.2694  1.0
  O  O6  1  0.3504  0.1222  0.7363  1.0
  O  O7  1  0.5985  0.8747  0.2474  1.0
  O  O8  1  0.7635  0.3587  0.7684  1.0
  O  O9  1  0.9026  0.2545  0.2743  1.0
]