data_Zr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   19.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr16 Se8'
_cell_volume   543.25
_cell_formula_units_Z   8
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  Zr8  1  0.0  0.29  0.08  1.0
  Zr  Zr9  1  0.85  0.65  0.22  1.0
  Zr  Zr10  1  0.85  0.65  0.43  1.0
  Zr  Zr11  1  0.0  0.29  0.87  1.0
  Zr  Zr12  1  0.43  0.47  0.65  1.0
  Zr  Zr13  1  0.85  0.0  0.65  1.0
  Zr  Zr14  1  0.57  0.47  0.65  1.0
  Zr  Zr15  1  0.43  0.47  0.0  1.0
  Zr  Zr16  1  0.85  0.0  0.0  1.0
  Zr  Zr17  1  0.57  0.47  0.0  1.0
  Zr  Zr18  1  0.58  0.11  0.48  1.0
  Zr  Zr19  1  0.0  0.65  0.48  1.0
  Zr  Zr20  1  0.42  0.11  0.48  1.0
  Zr  Zr21  1  0.27  0.83  0.83  1.0
  Zr  Zr22  1  0.85  0.28  0.83  1.0
  Zr  Zr23  1  0.43  0.83  0.83  1.0
  Se  Se0  1  0.0  0.0  0.28  1.0
  Se  Se1  1  0.0  0.0  0.02  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.67  1.0
  Se  Se4  1  0.0  0.29  0.69  1.0
  Se  Se5  1  0.85  0.65  0.61  1.0
  Se  Se6  1  0.85  0.65  0.34  1.0
  Se  Se7  1  0.0  0.29  0.96  1.0

data_Zr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   19.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr16 Se8'
_cell_volume   543.25
_cell_formula_units_Z   8
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  -0.0  0.29  0.08  1.0
  Zr  Zr1  1  -0.0  0.29  0.87  1.0
  Zr  Zr2  1  -0.0  0.65  0.48  1.0
  Zr  Zr3  1  0.27  0.83  0.83  1.0
  Zr  Zr4  1  0.42  0.11  0.48  1.0
  Zr  Zr5  1  0.43  0.47  0.0  1.0
  Zr  Zr6  1  0.43  0.47  0.65  1.0
  Zr  Zr7  1  0.43  0.83  0.83  1.0
  Zr  Zr8  1  0.57  0.47  0.0  1.0
  Zr  Zr9  1  0.57  0.47  0.65  1.0
  Zr  Zr10  1  0.58  0.11  0.48  1.0
  Zr  Zr11  1  0.85  0.0  0.0  1.0
  Zr  Zr12  1  0.85  0.0  0.65  1.0
  Zr  Zr13  1  0.85  0.28  0.83  1.0
  Zr  Zr14  1  0.85  0.65  0.22  1.0
  Zr  Zr15  1  0.85  0.65  0.43  1.0
  Se  Se16  1  -0.0  0.29  0.69  1.0
  Se  Se17  1  -0.0  0.29  0.96  1.0
  Se  Se18  1  0.0  0.0  0.02  1.0
  Se  Se19  1  0.0  0.0  0.28  1.0
  Se  Se20  1  0.0  0.0  0.63  1.0
  Se  Se21  1  0.0  0.0  0.67  1.0
  Se  Se22  1  0.85  0.65  0.34  1.0
  Se  Se23  1  0.85  0.65  0.61  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Se Se Se Se Se Se Se Se