data_[Mn2Cr4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9227]
_cell_length_b [4.1387]
_cell_length_c [8.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(CrI3)2]
_chemical_formula_sum '[Mn2 Cr4 I12]'
_cell_volume [653.4249]
_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  0.0000  0.5000  0.0000  1
  Cr  Cr1  4  0.1670  0.0000  0.3338  1
  I  I2  4  0.0075  0.0000  0.2375  1
  I  I3  4  0.1602  0.5000  0.1004  1
  I  I4  4  0.1745  0.5000  0.5666  1
]