data_[Zn6In6Se15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1088]
_cell_length_b [4.1088]
_cell_length_c [49.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn2In2Se5]
_chemical_formula_sum '[Zn6 In6 Se15]'
_cell_volume [717.8556]
_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  0.5167  1.0
  Zn  Zn1  3  0.0000  0.0000  0.6876  1.0
  In  In2  3  0.0000  0.0000  0.1027  1.0
  In  In3  3  0.0000  0.0000  0.9225  1.0
  Se  Se4  3  0.0000  0.0000  0.0060  1.0
  Se  Se5  3  0.0000  0.0000  0.4679  1.0
  Se  Se6  3  0.0000  0.0000  0.6130  1.0
  Se  Se7  3  0.0000  0.0000  0.7409  1.0
  Se  Se8  3  0.0000  0.0000  0.8685  1.0
]