data_[Tm4Cu2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.4813]
_cell_length_b [3.9881]
_cell_length_c [18.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2CuI6]
_chemical_formula_sum '[Tm4 Cu2 I12]'
_cell_volume [1698.6986]
_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
[
  Tm  Tm0  4  0.1470  0.0000  0.5161  1
  Cu  Cu1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.0695  0.5000  0.6042  1
  I  I3  4  0.1122  0.5000  0.4039  1
  I  I4  4  0.2343  0.5000  0.5869  1
]