# 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:  C2Cu3H2O8 azurite G74

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C2D8_mP30_14_e_ae_e_4e-001

# Last updated on 2024/08/01

data_C4Cu6H4O16
_pd_phase_name C4Cu6H4O16
_cell_length_a  4.9999500000
_cell_length_b  5.8225600000
_cell_length_c  10.3372300000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  92.2103000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
C1 1.0000000000 0.6692000000 0.7994000000 0.1808000000  Biso 1.0 C 4 e
Cu3 1.0000000000 0.7492000000 0.9967000000 0.4166000000  Biso 1.0 Cu 4 e
H4 1.0000000000 0.8180000000 0.3000000000 0.1291000000  Biso 1.0 H 4 e
O5 1.0000000000 0.9025000000 0.8972000000 0.1682000000  Biso 1.0 O 4 e
O6 1.0000000000 0.9238000000 0.3126000000 0.0549000000  Biso 1.0 O 4 e
O7 1.0000000000 0.5482000000 0.7098000000 0.0817000000  Biso 1.0 O 4 e
O8 1.0000000000 0.5661000000 0.7949000000 0.2935000000  Biso 1.0 O 4 e
