data_[Zn12Fe3Se15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0449]
_cell_length_b [4.0449]
_cell_length_c [49.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn4FeSe5]
_chemical_formula_sum '[Zn12 Fe3 Se15]'
_cell_volume [704.3213]
_cell_formula_units_Z [3]
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
[
  Zn  Zn0  3  0.0000  0.0000  0.2002  1.0
  Zn  Zn1  3  0.0000  0.0000  0.3999  1.0
  Zn  Zn2  3  0.0000  0.0000  0.6003  1.0
  Zn  Zn3  3  0.0000  0.0000  0.8000  1.0
  Fe  Fe4  3  0.0000  0.0000  0.9999  1.0
  Se  Se5  3  0.0000  0.0000  0.0492  1.0
  Se  Se6  3  0.0000  0.0000  0.2502  1.0
  Se  Se7  3  0.0000  0.0000  0.4499  1.0
  Se  Se8  3  0.0000  0.0000  0.6504  1.0
  Se  Se9  3  0.0000  0.0000  0.8500  1.0
]