data_[Zr1Zn1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.5357]
_cell_length_b [3.8021]
_cell_length_c [18.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrZnSe3]
_chemical_formula_sum '[Zr1 Zn1 Se3]'
_cell_volume [461.2783]
_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
[
  Zr  Zr0  1  0.3390  0.5000  0.5024  1
  Zn  Zn1  1  0.7274  0.0000  0.5040  1
  Se  Se2  1  0.4488  0.0000  0.4072  1
  Se  Se3  1  0.4567  0.0000  0.5992  1
  Se  Se4  1  0.9502  0.5000  0.4872  1
]