data_[Na1Sr1Mn2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sr  0.9500  2.0000  1.3200
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.5194]
_cell_length_b [8.5194]
_cell_length_c [8.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaSr(MnI4)2]
_chemical_formula_sum '[Na1 Sr1 Mn2 I8]'
_cell_volume [565.3697]
_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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.3333  0.6667  0.1403  1.0
  I  I3  6  0.1646  0.3293  0.2544  1.0
  I  I4  2  0.3333  0.6667  0.8551  1.0
]