#==============================================================================
# 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)  0.7500    1.10(3)
    Y3    Y    2d    0.3333    0.6666   -0.065(3)  0.2500    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
#==============================================================================