data_[Mn4Cu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [14.4678]
_cell_length_b [4.3274]
_cell_length_c [13.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnCuI3]
_chemical_formula_sum '[Mn4 Cu4 I12]'
_cell_volume [812.2752]
_cell_formula_units_Z [4]
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  4  0.0801  0.0000  0.2799  1.0
  Cu  Cu1  4  0.1950  0.5000  0.8059  1.0
  I  I2  4  0.1120  0.0000  0.7430  1.0
  I  I3  4  0.1285  0.5000  0.4016  1.0
  I  I4  4  0.1439  0.0000  0.0974  1.0
]