# 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:  AB3C4_oP16_31_a_ab_2ab-001 AsCu3S4 enargite H25

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C4_oP16_31_a_ab_2ab-001

# Last updated on 2024/08/01
data_As2Cu6S8
_pd_phase_name As2Cu6S8
_cell_length_a  7.4300000000
_cell_length_b  6.4600000000
_cell_length_c  6.1800000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  x+1/2,-y,z+1/2
  4  -x,y,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
As1 1.0000000000 0.0000000000 0.8268000000 0.0000000000  Biso 1.0 As 2 a
Cu2 1.0000000000 0.0000000000 0.1514000000 0.4983000000  Biso 1.0 Cu 2 a
S4 1.0000000000 0.0000000000 0.8226000000 0.6454000000  Biso 1.0 S 2 a
S5 1.0000000000 0.0000000000 0.1436000000 0.1166000000  Biso 1.0 S 2 a
Cu3 1.0000000000 0.2466000000 0.3255000000 0.9866000000  Biso 1.0 Cu 4 b
S6 1.0000000000 0.2598000000 0.3364000000 0.6184000000  Biso 1.0 S 4 b
