# 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:  Cu2S4SnZn kesterite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4CD_tI16_82_ac_g_b_d-001

# Last updated on 2024/08/01

data_Cu4S8Sn2Zn2
_pd_phase_name Cu4S8Sn2Zn2
_cell_length_a  5.4270000000
_cell_length_b  5.4270000000
_cell_length_c  10.8710000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-4'
_symmetry_Int_Tables_Number  82
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  y+1/2,-x+1/2,-z+1/2
  8  -y+1/2,x+1/2,-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 0.0000000000  Biso 1.0 Cu 2 a
Sn4 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sn 2 b
Cu2 1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Cu 2 c
Zn5 1.0000000000 0.0000000000 0.5000000000 0.7500000000  Biso 1.0 Zn 2 d
S3 1.0000000000 0.7560000000 0.7566000000 0.8722000000  Biso 1.0 S 8 g
