# 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:  Cu2O5S dolerophanite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C_mC32_12_ei_3ij_i-001

# Last updated on 2024/08/01

data_Cu8O20S4
_pd_phase_name Cu8O20S4
_cell_length_a  12.9537833786
_cell_length_b  6.3120000000
_cell_length_c  8.3349793287
_cell_angle_alpha  90.0000000000
_cell_angle_beta  146.0305828230
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
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
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Cu1 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Cu 4 e
Cu2 1.0000000000 0.1456000000 0.0000000000 0.5732000000  Biso 1.0 Cu 4 i
O3 1.0000000000 0.5180000000 -0.0000000000 0.3125000000  Biso 1.0 O 4 i
O4 1.0000000000 0.1570000000 0.0000000000 0.3640000000  Biso 1.0 O 4 i
O5 1.0000000000 0.8685000000 -0.0000000000 0.2160000000  Biso 1.0 O 4 i
S7 1.0000000000 0.7141000000 -0.0000000000 0.6122000000  Biso 1.0 S 4 i
O6 1.0000000000 0.2510000000 0.6892000000 0.7570000000  Biso 1.0 O 8 j
