data_[Ba1Mg1Mn2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-3]
_cell_length_a [7.4285]
_cell_length_b [7.4285]
_cell_length_c [10.0736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaMg(MnI4)2]
_chemical_formula_sum '[Ba1 Mg1 Mn2 I8]'
_cell_volume [481.4096]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  1  0.0000  0.0000  0.5000  1.0
  Mn  Mn2  2  0.3333  0.6667  0.2606  1.0
  I  I3  6  0.0112  0.3141  0.6809  1.0
  I  I4  2  0.3333  0.6667  0.9971  1.0
]