data_[H4Ir4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5579]
_cell_length_b [5.6654]
_cell_length_c [5.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HIrSe]
_chemical_formula_sum '[H4 Ir4 Se4]'
_cell_volume [196.2359]
_cell_formula_units_Z [4]
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
[
  Ir  Ir0  4  0.0313  0.6953  0.7911  1
  H  H1  4  0.1455  0.0562  0.2157  1
  Se  Se2  4  0.2874  0.5449  0.2099  1
]