data_[Mn2Ir2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2847]
_cell_length_b [6.4088]
_cell_length_c [18.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnIrSe3]
_chemical_formula_sum '[Mn2 Ir2 Se6]'
_cell_volume [727.0965]
_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
[
  Mn  Mn0  2  0.3547  0.5000  0.5034  1
  Ir  Ir1  2  0.4014  0.0000  0.5038  1
  Se  Se2  4  0.1288  0.2307  0.4412  1
  Se  Se3  2  0.1463  0.5000  0.6103  1
]