data_[Mn4Ag4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3304]
_cell_length_b [24.7419]
_cell_length_c [7.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnAgI3]
_chemical_formula_sum '[Mn4 Ag4 I12]'
_cell_volume [785.0115]
_cell_formula_units_Z [4]
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  4  0.0000  0.1156  0.4399  1.0
  Ag  Ag1  4  0.0000  0.3127  0.4655  1.0
  I  I2  4  0.0000  0.1208  0.8051  1.0
  I  I3  4  0.0000  0.2118  0.2579  1.0
  I  I4  4  0.0000  0.4425  0.8257  1.0
]