# 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:  Cu8Fe2S12Sn2Zn stannoidite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B2C12D2E_oI50_23_acgk_e_3k_f_b-001

# Last updated on 2024/08/01

data_Cu16Fe4S24Sn4Zn2
_pd_phase_name Cu16Fe4S24Sn4Zn2
_cell_length_a  16.1180000000
_cell_length_b  10.7670000000
_cell_length_c  5.4110000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I222'
_symmetry_Int_Tables_Number  23
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
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  -x+1/2,y+1/2,-z+1/2
  8  x+1/2,-y+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
Cu2 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 a
Zn10 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Zn 2 b
Cu1 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 2 c
Fe5 1.0000000000 0.1702000000 0.0000000000 0.0000000000  Biso 1.0 Fe 4 e
Sn9 1.0000000000 0.3307000000 0.0000000000 0.5000000000  Biso 1.0 Sn 4 f
Cu3 1.0000000000 -0.0000000000 0.2511000000 0.0000000000  Biso 1.0 Cu 4 g
Cu4 1.0000000000 0.3305000000 0.2465000000 0.9893000000  Biso 1.0 Cu 8 k
S6 1.0000000000 0.4174000000 0.1308000000 0.7557000000  Biso 1.0 S 8 k
S7 1.0000000000 0.4199000000 0.3792000000 0.2442000000  Biso 1.0 S 8 k
S8 1.0000000000 0.7454000000 0.6294000000 0.7512000000  Biso 1.0 S 8 k
