data_[Sm2Tl1Ir1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7626]
_cell_length_b [4.8463]
_cell_length_c [7.4082]
_cell_angle_alpha [91.9079]
_cell_angle_beta [91.9006]
_cell_angle_gamma [94.0444]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2TlIrO8]
_chemical_formula_sum '[Sm2 Tl1 Ir1 O8]'
_cell_volume [170.3584]
_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
[
  Sm  Sm0  2  0.4422  0.4482  0.2424  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.1304  0.7591  0.8071  1.0
  O  O4  2  0.2308  0.8647  0.1959  1.0
  O  O5  2  0.2857  0.2707  0.9540  1.0
  O  O6  2  0.3088  0.3056  0.5232  1.0
]