data_[Zn1Au1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9393]
_cell_length_b [4.2534]
_cell_length_c [4.5948]
_cell_angle_alpha [96.4050]
_cell_angle_beta [100.8410]
_cell_angle_gamma [117.2291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnAuSe]
_chemical_formula_sum '[Zn1 Au1 Se1]'
_cell_volume [65.4892]
_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
[
  Zn  Zn0  1  0.0027  0.2004  0.5414  1
  Au  Au1  1  0.8424  0.6970  0.8313  1
  Se  Se2  1  0.4661  0.2776  0.2204  1
]