data_[Mn4Cu4I16]
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/c]
_cell_length_a [16.3620]
_cell_length_b [7.4815]
_cell_length_c [7.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnCuI4]
_chemical_formula_sum '[Mn4 Cu4 I16]'
_cell_volume [902.1080]
_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  0.2500  0.2500  0.5000  1
  Cu  Cu1  4  0.0000  0.0022  0.2500  1
  I  I2  8  0.0767  0.1829  0.5085  1
  I  I3  8  0.2145  0.4253  0.1799  1
]