data_[Sn2Te1Rh1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Rh  2.2800  1.3500  0.7450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0305]
_cell_length_b [6.0305]
_cell_length_c [4.8417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sn2TeRhI]
_chemical_formula_sum '[Sn2 Te1 Rh1 I1]'
_cell_volume [176.0811]
_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
[
  Sn  Sn0  2  0.0000  0.5000  0.0000  1
  Te  Te1  1  0.0000  0.0000  0.0000  1
  Rh  Rh2  1  0.0000  0.0000  0.5000  1
  I  I3  1  0.5000  0.5000  0.5000  1
]