data_[Cs1Mg2Mn1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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-1]
_cell_length_a [7.2441]
_cell_length_b [7.3168]
_cell_length_c [11.1831]
_cell_angle_alpha [82.6387]
_cell_angle_beta [86.8135]
_cell_angle_gamma [68.6974]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMg2MnI8]
_chemical_formula_sum '[Cs1 Mg2 Mn1 I8]'
_cell_volume [547.6642]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  2  0.3727  0.3717  0.8053  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.2033  0.7382  0.1858  1.0
  I  I4  2  0.2290  0.2201  0.0179  1.0
  I  I5  2  0.2808  0.7716  0.8182  1.0
  I  I6  2  0.3163  0.3100  0.5825  1.0
]