# 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:  C7Cu2H12N4S3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B2C12D4E3_tP112_101_3d2e_2d_6e_c3d_3d-001

# Last updated on 2024/08/01

data_C7Cu2H12N4S3
_pd_phase_name C7Cu2H12N4S3
_cell_length_a  11.1640000000
_cell_length_b  11.1640000000
_cell_length_c  10.6380000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}cm'
_symmetry_Int_Tables_Number  101
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z+1/2
  4  y,-x,z+1/2
  5  x,-y,z+1/2
  6  -x,y,z+1/2
  7  -y,-x,z
  8  y,x,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
N14 1.0000000000 0.0000000000 0.5000000000 0.2422000000  Biso 1.0 N  4 c
H8  1.0000000000 0.1098000000 0.5764000000 0.3705000000  Biso 1.0 H  8 e
H9  1.0000000000 0.0671000000 0.6654000000 0.2676000000  Biso 1.0 H  8 e
C1  1.0000000000 0.1133000000 0.1133000000 0.0015000000  Biso 1.0 C  4 d
C2  1.0000000000 0.6142000000 0.6142000000 0.8417000000  Biso 1.0 C  4 d
C3  1.0000000000 0.7715000000 0.7715000000 0.5165000000  Biso 1.0 C  4 d
Cu6 1.0000000000 0.9139900000 0.9139900000 0.7148200000  Biso 1.0 Cu 4 d
Cu7 1.0000000000 0.5851100000 0.5851100000 0.5552100000  Biso 1.0 Cu 4 d
N15 1.0000000000 0.8907000000 0.8907000000 0.8934000000  Biso 1.0 N  4 d
N16 1.0000000000 0.6088000000 0.6088000000 0.7347000000  Biso 1.0 N  4 d
N17 1.0000000000 0.8234000000 0.8234000000 0.5902000000  Biso 1.0 N  4 d
S18 1.0000000000 0.1225200000 0.1225200000 0.1574900000  Biso 1.0 S  4 d
S19 1.0000000000 0.6244800000 0.6244800000 0.9976600000  Biso 1.0 S  4 d
S20 1.0000000000 0.6947400000 0.6947400000 0.4110700000  Biso 1.0 S  4 d
C4  1.0000000000 0.0434000000 0.6012000000 0.3209000000  Biso 1.0 C  8 e
C5  1.0000000000 0.1005000000 0.4577000000 0.1612000000  Biso 1.0 C  8 e
H8  1.0000000000 0.1098000000 0.5764000000 0.3705000000  Biso 1.0 H  8 e
H9  1.0000000000 0.0671000000 0.6654000000 0.2676000000  Biso 1.0 H  8 e
H10 1.0000000000 0.9805000000 0.6272000000 0.3745000000  Biso 1.0 H  8 e
H11 1.0000000000 0.0765000000 0.3917000000 0.1106000000  Biso 1.0 H  8 e
H12 1.0000000000 0.1235000000 0.5225000000 0.1085000000  Biso 1.0 H  8 e
H13 1.0000000000 0.1665000000 0.4348000000 0.2125000000  Biso 1.0 H  8 e
