data_Zr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.72
_cell_length_b   15.89
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr24 Se12'
_cell_volume   735.87
_cell_formula_units_Z   12
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  Zr12  1  0.9  0.51  0.0  1.0
  Zr  Zr13  1  0.82  0.38  0.0  1.0
  Zr  Zr14  1  0.46  0.57  0.82  1.0
  Zr  Zr15  1  0.26  0.32  0.82  1.0
  Zr  Zr16  1  0.98  0.87  0.0  1.0
  Zr  Zr17  1  0.74  0.02  0.0  1.0
  Zr  Zr18  1  0.38  0.93  0.82  1.0
  Zr  Zr19  1  0.34  0.96  0.82  1.0
  Zr  Zr20  1  0.42  0.61  0.0  1.0
  Zr  Zr21  1  0.3  0.28  0.0  1.0
  Zr  Zr22  1  0.66  0.67  0.82  1.0
  Zr  Zr23  1  0.06  0.22  0.82  1.0
  Zr  Zr24  1  0.95  0.69  0.0  1.0
  Zr  Zr25  1  0.77  0.2  0.0  1.0
  Zr  Zr26  1  0.41  0.75  0.82  1.0
  Zr  Zr27  1  0.31  0.14  0.82  1.0
  Zr  Zr28  1  0.18  0.66  0.0  1.0
  Zr  Zr29  1  0.54  0.23  0.0  1.0
  Zr  Zr30  1  0.9  0.72  0.82  1.0
  Zr  Zr31  1  0.82  0.17  0.82  1.0
  Zr  Zr32  1  0.16  0.15  0.0  1.0
  Zr  Zr33  1  0.56  0.74  0.0  1.0
  Zr  Zr34  1  0.92  0.2  0.82  1.0
  Zr  Zr35  1  0.8  0.69  0.82  1.0
  Se  Se0  1  0.35  0.61  0.0  1.0
  Se  Se1  1  0.37  0.28  0.0  1.0
  Se  Se2  1  0.01  0.66  0.82  1.0
  Se  Se3  1  0.71  0.23  0.82  1.0
  Se  Se4  1  0.12  0.22  0.0  1.0
  Se  Se5  1  0.6  0.67  0.0  1.0
  Se  Se6  1  0.24  0.27  0.82  1.0
  Se  Se7  1  0.48  0.62  0.82  1.0
  Se  Se8  1  0.69  0.36  0.0  1.0
  Se  Se9  1  0.03  0.53  0.0  1.0
  Se  Se10  1  0.39  0.41  0.82  1.0
  Se  Se11  1  0.33  0.48  0.82  1.0

data_Zr2Se
_symmetry_space_group_name_H-M   P2
_cell_length_a   12.72
_cell_length_b   3.64
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr24 Se12'
_cell_volume   735.87
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.18  0.48  1.0
  Zr  Zr1  2  0.05  0.18  0.3  1.0
  Zr  Zr2  2  0.06  0.0  0.17  1.0
  Zr  Zr3  2  0.1  0.18  0.12  1.0
  Zr  Zr4  2  0.18  0.0  0.78  1.0
  Zr  Zr5  2  0.2  0.0  0.3  1.0
  Zr  Zr6  2  0.3  0.18  0.22  1.0
  Zr  Zr7  2  0.38  0.0  0.57  1.0
  Zr  Zr8  2  0.41  0.0  0.75  1.0
  Zr  Zr9  2  0.44  0.18  0.24  1.0
  Zr  Zr10  2  0.46  0.0  0.93  1.0
  Zr  Zr11  2  0.46  0.18  0.73  1.0
  Se  Se12  2  0.01  0.0  0.84  1.0
  Se  Se13  2  0.03  0.18  0.97  1.0
  Se  Se14  2  0.12  0.18  0.17  1.0
  Se  Se15  2  0.24  0.0  0.23  1.0
  Se  Se16  2  0.33  0.0  0.91  1.0
  Se  Se17  2  0.35  0.18  0.78  1.0

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