# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  LiSn

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_mP6_10_bn_cm-001

# Last updated on 2024/08/01

data_Li3Sn3
_pd_phase_name Li3Sn3
_cell_length_a  8.1607712667
_cell_length_b  3.1800000000
_cell_length_c  5.1700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  113.3313636416
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/m'
_symmetry_Int_Tables_Number  10
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Li1 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Li 1 b
Sn3 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sn 1 c
Sn4 1.0000000000 0.3400000000 0.0000000000 0.0740000000  Biso 1.0 Sn 2 m
Li2 1.0000000000 0.6640000000 0.5000000000 0.4270000000  Biso 1.0 Li 2 n
