data_[Mn2Cu2I6]
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 [Amm2]
_cell_length_a [18.9901]
_cell_length_b [4.0752]
_cell_length_c [14.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MnCuI3]
_chemical_formula_sum '[Mn2 Cu2 I6]'
_cell_volume [1137.0349]
_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
[
  Mn  Mn0  2  0.5000  0.0000  0.2700  1
  Cu  Cu1  2  0.5000  0.0000  0.6221  1
  I  I2  4  0.3949  0.0000  0.7296  1
  I  I3  2  0.5000  0.0000  0.4520  1
]