data_[Th4Ir1Se2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3749]
_cell_length_b [4.1225]
_cell_length_c [7.4702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4IrSe2Br]
_chemical_formula_sum '[Th4 Ir1 Se2 Br1]'
_cell_volume [215.2598]
_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
[
  Th  Th0  2  0.2639  0.5000  0.2510  1
  Th  Th1  2  0.2757  0.0000  0.7688  1
  Ir  Ir2  1  0.5000  0.5000  0.0000  1
  Se  Se3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  Br  Br5  1  0.0000  0.0000  0.0000  1
]