data_[Mn2I2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0023]
_cell_length_b [7.7795]
_cell_length_c [8.3189]
_cell_angle_alpha [82.7704]
_cell_angle_beta [66.1157]
_cell_angle_gamma [65.0778]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnICl3]
_chemical_formula_sum '[Mn2 I2 Cl6]'
_cell_volume [375.2269]
_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  1  0.3398  0.0751  0.3057  1.0
  Mn  Mn1  1  0.6484  0.2761  0.3356  1.0
  I  I2  1  0.2212  0.4817  0.2272  1.0
  I  I3  1  0.3784  0.4970  0.8644  1.0
  Cl  Cl4  1  0.3705  0.1770  0.5473  1.0
  Cl  Cl5  1  0.3734  0.9433  0.0766  1.0
  Cl  Cl6  1  0.5255  0.5413  0.5010  1.0
  Cl  Cl7  1  0.7297  0.0081  0.1789  1.0
  Cl  Cl8  1  0.8422  0.3776  0.0991  1.0
  Cl  Cl9  1  0.9843  0.0954  0.4687  1.0
]