#==============================================================================
# CRYSTAL DATA
#------------------------------------------------------------------------------
# Created from data in Table S9 for ball milled and 1h annealed Li3YCl6
# Source: Image provided by user
#==============================================================================

data_Li3YCl6_annealed
_audit_creation_method    'Generated from published data table'

#------------------------------------------------------------------------------
# CELL PARAMETERS
#------------------------------------------------------------------------------
_cell_length_a            11.2001(2)
_cell_length_b            11.2001(2)
_cell_length_c            6.0441(2)
_cell_angle_alpha         90.0
_cell_angle_beta          90.0
_cell_angle_gamma         120.0
_cell_volume              656.39

#------------------------------------------------------------------------------
# SYMMETRY
#------------------------------------------------------------------------------
_symmetry_space_group_name_H-M    'P -3 m 1'
_symmetry_Int_Tables_number       164

#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#------------------------------------------------------------------------------
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy

 # --- Y位点 (基于Model 3, Occ: M1=1, M2=0.75, M3=0.25) ---
 Y1_main   Y    0.0000    0.0000    0.0000    0.9444  # 1a位
 Li_on_Y1  Li   0.0000    0.0000    0.0000    0.0556
 Y2_main   Y    0.3333    0.6666    0.4880    0.7083  # 2d位
 Li_on_Y2  Li   0.3333    0.6666    0.4880    0.0417
 Y3_main   Y    0.3333    0.6666   -0.0650    0.2361  # 2d位
 Li_on_Y3  Li   0.3333    0.6666   -0.0650    0.0139

 # --- Li位点 (基于标准结构, Occ: 6g=1, 6h=0.5) ---
 Li1_main  Li   0.3397    0.3397    0.0000    0.9815  # 6g位
 Y_on_Li1  Y    0.3397    0.3397    0.0000    0.0185
 Li2_main  Li   0.3397    0.3397    0.5000    0.4907  # 6h位
 Y_on_Li2  Y    0.3397    0.3397    0.5000    0.0093

 # --- Cl位点 (保持不变) ---
 Cl1       Cl   0.1131   -0.1131    0.7717    1.0000
 Cl2       Cl   0.2182   -0.2182    0.2606    1.0000
 Cl3       Cl   0.4436   -0.4436    0.7604    1.0000

#==============================================================================
# END OF DATA
#==============================================================================