data_[Sr2Ir4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1326]
_cell_length_b [4.1671]
_cell_length_c [5.6549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrIr2Se]
_chemical_formula_sum '[Sr2 Ir4 Se2]'
_cell_volume [178.9491]
_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
[
  Sr  Sr0  2  0.2348  0.5000  0.2316  1
  Ir  Ir1  2  0.2769  0.0000  0.8157  1
  Ir  Ir2  2  0.4632  0.5000  0.8346  1
  Se  Se3  2  0.0251  0.5000  0.6182  1
]