# 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:  Cu6H12O24Si6 dioptase

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C4D_hR48_148_f_2f_4f_f-001

# Last updated on 2024/08/01

data_Cu18H36O72Si18
_pd_phase_name Cu18H36O72Si18
_cell_length_a  14.5660000000
_cell_length_b  14.5660000000
_cell_length_c  7.7780000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3'
_symmetry_Int_Tables_Number  148
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,-z
  5  y,-x+y,-z
  6  x-y,x,-z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -x+2/3,-y+1/3,-z+1/3
  11  y+2/3,-x+y+1/3,-z+1/3
  12  x-y+2/3,x+1/3,-z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -x+1/3,-y+2/3,-z+2/3
  17  y+1/3,-x+y+2/3,-z+2/3
  18  x-y+1/3,x+2/3,-z+2/3
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 0.9308233333 0.2602066667 0.2296966667  Biso 1.0 Cu 18 f
H2 1.0000000000 0.2273333333 0.5206666667 0.7256666667  Biso 1.0 H 18 f
H3 1.0000000000 0.1713333333 0.5576666667 0.8466666667  Biso 1.0 H 18 f
O4 1.0000000000 0.1524533333 0.5951966667 0.0839366667  Biso 1.0 O 18 f
O5 1.0000000000 0.0338433333 0.3859666667 0.1025666667  Biso 1.0 O 18 f
O6 1.0000000000 0.0655733333 0.5067266667 0.3805166667  Biso 1.0 O 18 f
O7 1.0000000000 0.1513233333 0.5244966667 0.7451466667  Biso 1.0 O 18 f
Si8 1.0000000000 0.1159233333 0.4910366667 0.2079666667  Biso 1.0 Si 18 f
