data_[Sr10Se8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9549]
_cell_length_b [4.4808]
_cell_length_c [11.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr5Se4I]
_chemical_formula_sum '[Sr10 Se8 I2]'
_cell_volume [642.8415]
_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
[
  Sr  Sr0  4  0.1120  0.5000  0.8873  1
  Sr  Sr1  4  0.2085  0.0000  0.3181  1
  Sr  Sr2  2  0.0000  0.0000  0.5000  1
  Se  Se3  4  0.0953  0.5000  0.3937  1
  Se  Se4  4  0.2065  0.0000  0.7983  1
  I  I5  2  0.0000  0.0000  0.0000  1
]