# 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:  A2BC4D_tI16_121_d_a_i_b-001 Cu2FeS4Sn stannite H26

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4D_tI16_121_d_a_i_b-001

# Last updated on 2024/08/01
data_Cu4Fe2S8Sn2
_pd_phase_name Cu4Fe2S8Sn2
_cell_length_a  5.4600000000
_cell_length_b  5.4600000000
_cell_length_c  10.7250000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-42m'
_symmetry_Int_Tables_Number  121
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,y,-z
  6  x,-y,-z
  7  -y,-x,z
  8  y,x,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  -x+1/2,y+1/2,-z+1/2
  14  x+1/2,-y+1/2,-z+1/2
  15  -y+1/2,-x+1/2,z+1/2
  16  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
Fe2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Fe 2 a
Sn4 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sn 2 b
Cu1 1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Cu 4 d
S3 1.0000000000 0.7450000000 0.7450000000 0.6320000000  Biso 1.0 S 8 i
