# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Layer-3
_database_code_depnum_ccdc_archive 'CCDC 2286305'
loop_
_audit_author_name
_audit_author_address
'ruizhe xia'
;Hubei University of Technology
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   6.4956
_cell_length_b                   6.4956
_cell_length_c                   30.6660
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0006
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.00000 0.00000 0.40154 0.01267 Uiso 1.00
Hf2 Hf 0.16667 0.33333 0.35656 0.01267 Uiso 1.00
Hf3 Hf 0.33333 0.16667 0.44652 0.01267 Uiso 1.00
O4 O 0.16667 0.33333 0.47698 0.01267 Uiso 1.00
O5 O 0.33333 0.16667 0.32609 0.01267 Uiso 1.00
C6 C 0.50000 -0.00000 0.40154 0.01267 Uiso 1.00
Hf7 Hf 0.66667 0.33333 0.35656 0.01267 Uiso 1.00
Hf8 Hf 0.83333 0.16667 0.44652 0.01267 Uiso 1.00
O9 O 0.66667 0.33333 0.47698 0.01267 Uiso 1.00
O10 O 0.83333 0.16667 0.32609 0.01267 Uiso 1.00
C11 C 0.00000 0.50000 0.40154 0.01267 Uiso 1.00
Hf12 Hf 0.16667 0.83333 0.35656 0.01267 Uiso 1.00
Hf13 Hf 0.33333 0.66667 0.44652 0.01267 Uiso 1.00
O14 O 0.16667 0.83333 0.47698 0.01267 Uiso 1.00
O15 O 0.33333 0.66667 0.32609 0.01267 Uiso 1.00
C16 C 0.50000 0.50000 0.40154 0.01267 Uiso 1.00
Hf17 Hf 0.66667 0.83333 0.35656 0.01267 Uiso 1.00
Hf18 Hf 0.83333 0.66667 0.44652 0.01267 Uiso 1.00
O19 O 0.66667 0.83333 0.47698 0.01267 Uiso 1.00
O20 O 0.83333 0.66667 0.32609 0.01267 Uiso 1.00
Pt21 Pt 0.17063 0.16796 0.63119 0.01267 Uiso 1.00
Pt22 Pt 0.50397 0.83462 0.63119 0.01267 Uiso 1.00
Pt23 Pt 0.83730 0.50129 0.63119 0.01267 Uiso 1.00
Se24 Se 0.17063 0.83462 0.67391 0.01267 Uiso 1.00
Se25 Se 0.50397 0.50129 0.67391 0.01267 Uiso 1.00
Se26 Se 0.83730 0.16796 0.67391 0.01267 Uiso 1.00
Se27 Se 0.17063 0.50129 0.58850 0.01267 Uiso 1.00
Se28 Se 0.50397 1.16796 0.58850 0.01267 Uiso 1.00
Se29 Se 0.83730 0.83462 0.58850 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 Hf12 2.328 1_545 S
C1 Hf17 2.328 1_445 S
C1 Hf2 2.328 . S
C1 Hf8 2.328 1_455 S
C1 Hf18 2.328 1_445 S
C1 Hf3 2.328 . S
Hf2 C11 2.328 . S
Hf2 C16 2.328 . S
Hf2 O15 2.095 . S
Hf2 O10 2.095 1_455 S
Hf2 O5 2.095 . S
Hf3 C6 2.328 . S
Hf3 C16 2.328 . S
Hf3 O14 2.095 1_545 S
Hf3 O9 2.095 . S
Hf3 O4 2.095 . S
O4 Hf13 2.095 . S
O4 Hf8 2.095 1_455 S
O5 Hf12 2.095 1_545 S
O5 Hf7 2.095 . S
C6 Hf17 2.328 1_545 S
C6 Hf12 2.328 1_545 S
C6 Hf7 2.328 . S
C6 Hf13 2.328 1_545 S
C6 Hf8 2.328 . S
Hf7 C16 2.328 . S
Hf7 C11 2.328 1_655 S
Hf7 O20 2.095 . S
Hf7 O10 2.095 . S
Hf8 C1 2.328 1_655 S
Hf8 C11 2.328 1_655 S
Hf8 O19 2.095 1_545 S
Hf8 O4 2.095 1_655 S
Hf8 O9 2.095 . S
O9 Hf18 2.095 . S
O10 Hf17 2.095 1_545 S
O10 Hf2 2.095 1_655 S
C11 Hf7 2.328 1_455 S
C11 Hf12 2.328 . S
C11 Hf18 2.328 1_455 S
C11 Hf8 2.328 1_455 S
C11 Hf13 2.328 . S
Hf12 C1 2.328 1_565 S
Hf12 C6 2.328 1_565 S
Hf12 O5 2.095 1_565 S
Hf12 O20 2.095 1_455 S
Hf12 O15 2.095 . S
Hf13 C16 2.328 . S
Hf13 C6 2.328 1_565 S
Hf13 O19 2.095 . S
Hf13 O14 2.095 . S
O14 Hf3 2.095 1_565 S
O14 Hf18 2.095 1_455 S
O15 Hf17 2.095 . S
C16 Hf17 2.328 . S
C16 Hf18 2.328 . S
Hf17 C6 2.328 1_565 S
Hf17 C1 2.328 1_665 S
Hf17 O10 2.095 1_565 S
Hf17 O20 2.095 . S
Hf18 C11 2.328 1_655 S
Hf18 C1 2.328 1_665 S
Hf18 O14 2.095 1_655 S
Hf18 O19 2.095 . S
O19 Hf8 2.095 1_565 S
O20 Hf12 2.095 1_655 S
Pt21 Se25 2.531 . S
Pt21 Se26 2.531 1_455 S
Pt21 Se24 2.531 1_545 S
Pt21 Se28 2.530 1_545 S
Pt21 Se29 2.530 1_445 S
Pt21 Se27 2.530 . S
Pt22 Se26 2.531 1_565 S
Pt22 Se24 2.531 . S
Pt22 Se25 2.531 . S
Pt22 Se29 2.530 . S
Pt22 Se27 2.530 . S
Pt22 Se28 2.530 . S
Pt23 Se24 2.531 1_655 S
Pt23 Se25 2.531 . S
Pt23 Se26 2.531 . S
Pt23 Se27 2.530 1_655 S
Pt23 Se28 2.530 1_545 S
Pt23 Se29 2.530 . S
Se24 Pt23 2.531 1_455 S
Se24 Pt21 2.531 1_565 S
Se26 Pt22 2.531 1_545 S
Se26 Pt21 2.531 1_655 S
Se27 Pt23 2.530 1_455 S
Se28 Pt21 2.530 1_565 S
Se28 Pt23 2.530 1_565 S
Se29 Pt21 2.530 1_665 S
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Layer-1
_database_code_depnum_ccdc_archive 'CCDC 2286307'
loop_
_audit_author_name
_audit_author_address
'ruizhe xia'
;Hubei University of Technology
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   6.4956
_cell_length_b                   6.4956
_cell_length_c                   30.6660
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0006
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.00000 0.00000 0.40154 0.01267 Uiso 1.00
Hf2 Hf 0.16667 0.33333 0.35656 0.01267 Uiso 1.00
Hf3 Hf 0.33333 0.16667 0.44652 0.01267 Uiso 1.00
O4 O 0.16667 0.33333 0.47698 0.01267 Uiso 1.00
O5 O 0.33333 0.16667 0.32609 0.01267 Uiso 1.00
C6 C 0.50000 -0.00000 0.40154 0.01267 Uiso 1.00
Hf7 Hf 0.66667 0.33333 0.35656 0.01267 Uiso 1.00
Hf8 Hf 0.83333 0.16667 0.44652 0.01267 Uiso 1.00
O9 O 0.66667 0.33333 0.47698 0.01267 Uiso 1.00
O10 O 0.83333 0.16667 0.32609 0.01267 Uiso 1.00
C11 C 0.00000 0.50000 0.40154 0.01267 Uiso 1.00
Hf12 Hf 0.16667 0.83333 0.35656 0.01267 Uiso 1.00
Hf13 Hf 0.33333 0.66667 0.44652 0.01267 Uiso 1.00
O14 O 0.16667 0.83333 0.47698 0.01267 Uiso 1.00
O15 O 0.33333 0.66667 0.32609 0.01267 Uiso 1.00
C16 C 0.50000 0.50000 0.40154 0.01267 Uiso 1.00
Hf17 Hf 0.66667 0.83333 0.35656 0.01267 Uiso 1.00
Hf18 Hf 0.83333 0.66667 0.44652 0.01267 Uiso 1.00
O19 O 0.66667 0.83333 0.47698 0.01267 Uiso 1.00
O20 O 0.83333 0.66667 0.32609 0.01267 Uiso 1.00
Pt21 Pt 0.00000 0.00000 0.63119 0.01267 Uiso 1.00
Pt22 Pt 0.33333 0.66667 0.63119 0.01267 Uiso 1.00
Pt23 Pt 0.66667 0.33333 0.63119 0.01267 Uiso 1.00
Se24 Se -0.00000 0.66667 0.67391 0.01267 Uiso 1.00
Se25 Se 0.33333 0.33333 0.67391 0.01267 Uiso 1.00
Se26 Se 0.66667 0.00000 0.67391 0.01267 Uiso 1.00
Se27 Se 0.00000 0.33333 0.58850 0.01267 Uiso 1.00
Se28 Se 0.33333 1.00000 0.58850 0.01267 Uiso 1.00
Se29 Se 0.66667 0.66667 0.58850 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 Hf12 2.328 1_545 S
C1 Hf17 2.328 1_445 S
C1 Hf2 2.328 . S
C1 Hf8 2.328 1_455 S
C1 Hf18 2.328 1_445 S
C1 Hf3 2.328 . S
Hf2 C11 2.328 . S
Hf2 C16 2.328 . S
Hf2 O15 2.095 . S
Hf2 O10 2.095 1_455 S
Hf2 O5 2.095 . S
Hf3 C6 2.328 . S
Hf3 C16 2.328 . S
Hf3 O14 2.095 1_545 S
Hf3 O9 2.095 . S
Hf3 O4 2.095 . S
O4 Hf13 2.095 . S
O4 Hf8 2.095 1_455 S
O5 Hf12 2.095 1_545 S
O5 Hf7 2.095 . S
C6 Hf17 2.328 1_545 S
C6 Hf12 2.328 1_545 S
C6 Hf7 2.328 . S
C6 Hf13 2.328 1_545 S
C6 Hf8 2.328 . S
Hf7 C16 2.328 . S
Hf7 C11 2.328 1_655 S
Hf7 O20 2.095 . S
Hf7 O10 2.095 . S
Hf8 C1 2.328 1_655 S
Hf8 C11 2.328 1_655 S
Hf8 O19 2.095 1_545 S
Hf8 O4 2.095 1_655 S
Hf8 O9 2.095 . S
O9 Hf18 2.095 . S
O10 Hf17 2.095 1_545 S
O10 Hf2 2.095 1_655 S
C11 Hf7 2.328 1_455 S
C11 Hf12 2.328 . S
C11 Hf18 2.328 1_455 S
C11 Hf8 2.328 1_455 S
C11 Hf13 2.328 . S
Hf12 C1 2.328 1_565 S
Hf12 C6 2.328 1_565 S
Hf12 O5 2.095 1_565 S
Hf12 O20 2.095 1_455 S
Hf12 O15 2.095 . S
Hf13 C16 2.328 . S
Hf13 C6 2.328 1_565 S
Hf13 O19 2.095 . S
Hf13 O14 2.095 . S
O14 Hf3 2.095 1_565 S
O14 Hf18 2.095 1_455 S
O15 Hf17 2.095 . S
C16 Hf17 2.328 . S
C16 Hf18 2.328 . S
Hf17 C6 2.328 1_565 S
Hf17 C1 2.328 1_665 S
Hf17 O10 2.095 1_565 S
Hf17 O20 2.095 . S
Hf18 C11 2.328 1_655 S
Hf18 C1 2.328 1_665 S
Hf18 O14 2.095 1_655 S
Hf18 O19 2.095 . S
O19 Hf8 2.095 1_565 S
O20 Hf12 2.095 1_655 S
Pt21 Se25 2.531 . S
Pt21 Se26 2.531 1_455 S
Pt21 Se24 2.531 1_545 S
Pt21 Se28 2.530 1_545 S
Pt21 Se29 2.530 1_445 S
Pt21 Se27 2.530 . S
Pt22 Se26 2.531 1_565 S
Pt22 Se24 2.531 . S
Pt22 Se25 2.531 . S
Pt22 Se29 2.530 . S
Pt22 Se27 2.530 . S
Pt22 Se28 2.530 . S
Pt23 Se24 2.531 1_655 S
Pt23 Se25 2.531 . S
Pt23 Se26 2.531 . S
Pt23 Se27 2.530 1_655 S
Pt23 Se28 2.530 1_545 S
Pt23 Se29 2.530 . S
Se24 Pt23 2.531 1_455 S
Se24 Pt21 2.531 1_565 S
Se26 Pt22 2.531 1_545 S
Se26 Pt21 2.531 1_655 S
Se27 Pt23 2.530 1_455 S
Se28 Pt21 2.530 1_565 S
Se28 Pt23 2.530 1_565 S
Se29 Pt21 2.530 1_665 S
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Layer-2
_database_code_depnum_ccdc_archive 'CCDC 2286306'
loop_
_audit_author_name
_audit_author_address
'ruizhe xia'
;Hubei University of Technology
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   6.4956
_cell_length_b                   6.4956
_cell_length_c                   30.6660
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0006
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.00000 0.00000 0.40154 0.01267 Uiso 1.00
Hf2 Hf 0.16667 0.33333 0.35656 0.01267 Uiso 1.00
Hf3 Hf 0.33333 0.16667 0.44652 0.01267 Uiso 1.00
O4 O 0.16667 0.33333 0.47698 0.01267 Uiso 1.00
O5 O 0.33333 0.16667 0.32609 0.01267 Uiso 1.00
C6 C 0.50000 0.00000 0.40154 0.01267 Uiso 1.00
Hf7 Hf 0.66667 0.33333 0.35656 0.01267 Uiso 1.00
Hf8 Hf 0.83333 0.16667 0.44652 0.01267 Uiso 1.00
O9 O 0.66667 0.33333 0.47698 0.01267 Uiso 1.00
O10 O 0.83333 0.16667 0.32609 0.01267 Uiso 1.00
C11 C 0.00000 0.50000 0.40154 0.01267 Uiso 1.00
Hf12 Hf 0.16667 0.83333 0.35656 0.01267 Uiso 1.00
Hf13 Hf 0.33333 0.66667 0.44652 0.01267 Uiso 1.00
O14 O 0.16667 0.83333 0.47698 0.01267 Uiso 1.00
O15 O 0.33333 0.66667 0.32609 0.01267 Uiso 1.00
C16 C 0.50000 0.50000 0.40154 0.01267 Uiso 1.00
Hf17 Hf 0.66667 0.83333 0.35656 0.01267 Uiso 1.00
Hf18 Hf 0.83333 0.66667 0.44652 0.01267 Uiso 1.00
O19 O 0.66667 0.83333 0.47698 0.01267 Uiso 1.00
O20 O 0.83333 0.66667 0.32609 0.01267 Uiso 1.00
Pt21 Pt 0.00000 0.66667 0.63119 0.01267 Uiso 1.00
Pt22 Pt 0.33333 0.33333 0.63119 0.01267 Uiso 1.00
Pt23 Pt 0.66667 0.00000 0.63119 0.01267 Uiso 1.00
Se24 Se 0.00000 0.33333 0.67391 0.01267 Uiso 1.00
Se25 Se 0.33333 0.00000 0.67391 0.01267 Uiso 1.00
Se26 Se 0.66667 0.66667 0.67391 0.01267 Uiso 1.00
Se27 Se 0.00000 0.00000 0.58850 0.01267 Uiso 1.00
Se28 Se 0.33333 0.66667 0.58850 0.01267 Uiso 1.00
Se29 Se 0.66667 0.33333 0.58850 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 Hf12 2.328 1_545 S
C1 Hf17 2.328 1_445 S
C1 Hf2 2.328 . S
C1 Hf8 2.328 1_455 S
C1 Hf18 2.328 1_445 S
C1 Hf3 2.328 . S
Hf2 C11 2.328 . S
Hf2 C16 2.328 . S
Hf2 O15 2.095 . S
Hf2 O10 2.095 1_455 S
Hf2 O5 2.095 . S
Hf3 C6 2.328 . S
Hf3 C16 2.328 . S
Hf3 O14 2.095 1_545 S
Hf3 O9 2.095 . S
Hf3 O4 2.095 . S
O4 Hf13 2.095 . S
O4 Hf8 2.095 1_455 S
O5 Hf12 2.095 1_545 S
O5 Hf7 2.095 . S
C6 Hf17 2.328 1_545 S
C6 Hf12 2.328 1_545 S
C6 Hf7 2.328 . S
C6 Hf13 2.328 1_545 S
C6 Hf8 2.328 . S
Hf7 C16 2.328 . S
Hf7 C11 2.328 1_655 S
Hf7 O20 2.095 . S
Hf7 O10 2.095 . S
Hf8 C1 2.328 1_655 S
Hf8 C11 2.328 1_655 S
Hf8 O19 2.095 1_545 S
Hf8 O4 2.095 1_655 S
Hf8 O9 2.095 . S
O9 Hf18 2.095 . S
O10 Hf17 2.095 1_545 S
O10 Hf2 2.095 1_655 S
C11 Hf7 2.328 1_455 S
C11 Hf12 2.328 . S
C11 Hf18 2.328 1_455 S
C11 Hf8 2.328 1_455 S
C11 Hf13 2.328 . S
Hf12 C1 2.328 1_565 S
Hf12 C6 2.328 1_565 S
Hf12 O5 2.095 1_565 S
Hf12 O20 2.095 1_455 S
Hf12 O15 2.095 . S
Hf13 C16 2.328 . S
Hf13 C6 2.328 1_565 S
Hf13 O19 2.095 . S
Hf13 O14 2.095 . S
O14 Hf3 2.095 1_565 S
O14 Hf18 2.095 1_455 S
O15 Hf17 2.095 . S
C16 Hf17 2.328 . S
C16 Hf18 2.328 . S
Hf17 C6 2.328 1_565 S
Hf17 C1 2.328 1_665 S
Hf17 O10 2.095 1_565 S
Hf17 O20 2.095 . S
Hf18 C11 2.328 1_655 S
Hf18 C1 2.328 1_665 S
Hf18 O14 2.095 1_655 S
Hf18 O19 2.095 . S
O19 Hf8 2.095 1_565 S
O20 Hf12 2.095 1_655 S
Pt21 Se25 2.531 1_565 S
Pt21 Se26 2.531 1_455 S
Pt21 Se24 2.531 . S
Pt21 Se28 2.530 . S
Pt21 Se29 2.530 1_455 S
Pt21 Se27 2.530 1_565 S
Pt22 Se26 2.531 . S
Pt22 Se24 2.531 . S
Pt22 Se25 2.531 . S
Pt22 Se29 2.530 . S
Pt22 Se27 2.530 . S
Pt22 Se28 2.530 . S
Pt23 Se24 2.531 1_655 S
Pt23 Se25 2.531 . S
Pt23 Se26 2.531 1_545 S
Pt23 Se27 2.530 1_655 S
Pt23 Se28 2.530 1_545 S
Pt23 Se29 2.530 . S
Se24 Pt23 2.531 1_455 S
Se25 Pt21 2.531 1_545 S
Se26 Pt21 2.531 1_655 S
Se26 Pt23 2.531 1_565 S
Se27 Pt23 2.530 1_455 S
Se27 Pt21 2.530 1_545 S
Se28 Pt23 2.530 1_565 S
Se29 Pt21 2.530 1_655 S
