# 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:  CuLa3S7Si

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C7D_hP24_173_a_c_b2c_b-001

# Last updated on 2024/08/01

data_Cu2La6S14Si2
_pd_phase_name Cu2La6S14Si2
_cell_length_a  10.3100000000
_cell_length_b  10.3100000000
_cell_length_c  5.7940000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}'
_symmetry_Int_Tables_Number  173
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.2780000000  Biso 1.0 Cu 2 a
S3 1.0000000000 0.3333300000 0.6666700000 0.0240000000  Biso 1.0 S 2 b
Si6 1.0000000000 0.3333300000 0.6666700000 0.6640000000  Biso 1.0 Si 2 b
La2 1.0000000000 0.1230000000 0.3570000000 0.2500000000  Biso 1.0 La 6 c
S4 1.0000000000 0.0850000000 0.2500000000 0.7610000000  Biso 1.0 S 6 c
S5 1.0000000000 0.4100000000 0.5260000000 0.5230000000  Biso 1.0 S 6 c
