data_[Hf1Mn2Tl1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [5.3688]
_cell_length_b [5.4329]
_cell_length_c [5.7614]
_cell_angle_alpha [62.6190]
_cell_angle_beta [89.7772]
_cell_angle_gamma [61.5416]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfMn2TlO6]
_chemical_formula_sum '[Hf1 Mn2 Tl1 O6]'
_cell_volume [126.1043]
_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
[
  Hf  Hf0  1  0.8159  0.3781  0.4428  1.0
  Mn  Mn1  1  0.0283  0.9497  0.0787  1.0
  Mn  Mn2  1  0.5153  0.9739  0.5368  1.0
  Tl  Tl3  1  0.3022  0.4057  0.9003  1.0
  O  O4  1  0.0937  0.4797  0.2439  1.0
  O  O5  1  0.2271  0.9050  0.7316  1.0
  O  O6  1  0.4368  0.8337  0.2886  1.0
  O  O7  1  0.6306  0.1341  0.7367  1.0
  O  O8  1  0.7186  0.1572  0.2746  1.0
  O  O9  1  0.8930  0.4596  0.7510  1.0
]