data_[Cr5Se11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [7.6209]
_cell_length_b [7.6209]
_cell_length_c [20.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Cr5Se11]
_chemical_formula_sum '[Cr5 Se11]'
_cell_volume [1055.5124]
_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
[
  Cr  Cr0  3  0.0000  0.5000  0.5857  1
  Cr  Cr1  2  0.3333  0.6667  0.4129  1
  Se  Se2  6  0.2048  0.4095  0.5036  1
  Se  Se3  3  0.0000  0.5000  0.3650  1
  Se  Se4  2  0.3333  0.6667  0.6503  1
]