50 lines
2.1 KiB
Plaintext
50 lines
2.1 KiB
Plaintext
#==============================================================================
|
|
# 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_Wyckoff_symbol
|
|
_atom_site_fract_x
|
|
_atom_site_fract_y
|
|
_atom_site_fract_z
|
|
_atom_site_occupancy
|
|
_atom_site_B_iso_or_equiv
|
|
Y1 Y 1a 0.0000 0.0000 0.0000 1.0000 1.10(3)
|
|
Y2 Y 2d 0.3333 0.6666 0.488(1) 1.0000 1.10(3)
|
|
Cl1 Cl 6i 0.1131(7) -0.1131(7) 0.7717(8) 1.0000 1.99(3)
|
|
Cl2 Cl 6i 0.2182(7) -0.2182(7) 0.2606(8) 1.0000 1.99(3)
|
|
Cl3 Cl 6i 0.4436(4) -0.4436(4) 0.7604(8) 1.0000 1.99(3)
|
|
Li1 Li 6g 0.3397 0.3397 0.0000 1.0000 5.00
|
|
Li2 Li 6h 0.3397 0.3397 0.5000 0.5000 5.00
|
|
|
|
#==============================================================================
|
|
# END OF DATA
|
|
#============================================================================== |