data_[Fe6P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1715]
_cell_length_b [7.6079]
_cell_length_c [18.4578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3PSe3]
_chemical_formula_sum '[Fe6 P2 Se6]'
_cell_volume [866.6302]
_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
[
  Fe  Fe0  4  0.3315  0.3393  0.5082  1
  Fe  Fe1  2  0.4650  0.0000  0.5082  1
  P  P2  2  0.1339  0.0000  0.5254  1
  Se  Se3  4  0.0457  0.3003  0.4209  1
  Se  Se4  2  0.1861  0.5000  0.6082  1
]