data_[Th12Te2P4Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7297]
_cell_length_b [4.1185]
_cell_length_c [8.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6TeP2Ir3]
_chemical_formula_sum '[Th12 Te2 P4 Ir6]'
_cell_volume [643.7924]
_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
[
  Th  Th0  4  0.0019  0.0000  0.7218  1
  Th  Th1  4  0.1655  0.5000  0.5875  1
  Th  Th2  4  0.1792  0.5000  0.0790  1
  Te  Te3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1665  0.0000  0.3307  1
  Ir  Ir5  4  0.1650  0.0000  0.8292  1
  Ir  Ir6  2  0.0000  0.5000  0.5000  1
]