#------------------------------------------------------------------------------
# CIF (Crystallographic Information File) for Li3YCl6
# Data source: Table S1 from the provided image.
# Rietveld refinement result of the neutron diffraction pattern for the 450 °C-annealed sample.
#------------------------------------------------------------------------------

data_Li3YCl6

_chemical_name_systematic      'Lithium Yttrium Chloride'
_chemical_formula_sum          'Li3 Y1 Cl6'
_chemical_formula_structural   'Li3YCl6'

_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
'-x, y+1/2, -z'
'x-1/2, -y-1/2, z-1/2'
'x, -y, z'
'-x-1/2, y-1/2, -z-1/2'

_cell_length_a                   12.92765(13)
_cell_length_b                   11.19444(10)
_cell_length_c                   6.04000(12)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     874.15
_cell_formula_units_Z            4

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Wyckoff_symbol
_atom_site_U_iso_or_equiv
Li1   Li   0.11730(7)   0.09640(7)   0.04860(10)   0.750(13)   8d   4.579(2)
Li2   Li   0.13270(9)   0.07900(10)  0.48600(2)    0.750(19)   8d   9.554(4)
Cl1   Cl   0.21726(7)   0.58920(7)   0.26362(11)   1.0         8d   0.797(17)
Cl2   Cl   0.45948(8)   0.08259(8)   0.23831(13)   1.0         8d   1.548(2)
Cl3   Cl   0.04505(10)  0.25000      0.74110(2)    1.0         4c   1.848(3)
Cl4   Cl   0.20205(9)   0.25000      0.24970(2)    1.0         4c   0.561(2)
Y1    Y    0.37529(10)  0.25000      0.01870(3)    1.0         4c   1.121(17)
#------------------------------------------------------------------------------