data_[Ce4Sn8Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4809]
_cell_length_b [4.5391]
_cell_length_c [17.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ce4Sn8Ir]
_chemical_formula_sum '[Ce4 Sn8 Ir1]'
_cell_volume [346.6596]
_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
[
  Ce  Ce0  1  0.0000  0.0000  0.0944  1
  Ce  Ce1  1  0.0000  0.5000  0.6087  1
  Ce  Ce2  1  0.5000  0.0000  0.9000  1
  Ce  Ce3  1  0.5000  0.5000  0.3906  1
  Sn  Sn4  1  0.0000  0.0000  0.4632  1
  Sn  Sn5  1  0.0000  0.0000  0.7542  1
  Sn  Sn6  1  0.0000  0.5000  0.2293  1
  Sn  Sn7  1  0.0000  0.5000  0.9326  1
  Sn  Sn8  1  0.5000  0.0000  0.2280  1
  Sn  Sn9  1  0.5000  0.0000  0.5782  1
  Sn  Sn10  1  0.5000  0.5000  0.0564  1
  Sn  Sn11  1  0.5000  0.5000  0.7561  1
  Ir  Ir12  1  0.0000  0.0000  0.3112  1
]