data_[Sr6Se6]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0985]
_cell_length_b [13.1865]
_cell_length_c [7.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrSe]
_chemical_formula_sum '[Sr6 Se6]'
_cell_volume [407.7192]
_cell_formula_units_Z [6]
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  0.0000  0.1525  0.9323  1
  Sr  Sr1  2  0.0000  0.0000  0.4191  1
  Se  Se2  4  0.0000  0.3485  0.7344  1
  Se  Se3  2  0.0000  0.5000  0.2452  1
]