data_[Mg2Mn4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2770]
_cell_length_b [11.6730]
_cell_length_c [7.0608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(MnI4)2]
_chemical_formula_sum '[Mg2 Mn4 I16]'
_cell_volume [996.7639]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1
  Mn  Mn1  4  0.2095  0.0000  0.6606  1
  I  I2  8  0.1039  0.1716  0.7909  1
  I  I3  4  0.0806  0.5000  0.2196  1
  I  I4  4  0.2140  0.0000  0.2933  1
]