# 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:  Cu2O7V2 blossite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C2_oF88_43_b_a3b_b-001

# Last updated on 2024/08/01

data_Cu16O56V16
_pd_phase_name Cu16O56V16
_cell_length_a  20.6450000000
_cell_length_b  8.3830000000
_cell_length_c  6.4420000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fdd2'
_symmetry_Int_Tables_Number  43
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/4,-y+1/4,z+1/4
  4  -x+1/4,y+1/4,z+1/4
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x+1/4,-y+3/4,z+3/4
  8  -x+1/4,y+3/4,z+3/4
  9  x+1/2,y,z+1/2
  10  -x+1/2,-y,z+1/2
  11  x+3/4,-y+1/4,z+3/4
  12  -x+3/4,y+1/4,z+3/4
  13  x+1/2,y+1/2,z
  14  -x+1/2,-y+1/2,z
  15  x+3/4,-y+3/4,z+1/4
  16  -x+3/4,y+3/4,z+1/4
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
O2 1.0000000000 -0.0000000000 0.0000000000 0.9092000000  Biso 1.0 O 8 a
Cu1 1.0000000000 0.6658000000 0.8646000000 0.7500000000  Biso 1.0 Cu 16 b
O3 1.0000000000 0.7453000000 0.5622000000 0.7774000000  Biso 1.0 O 16 b
O4 1.0000000000 0.6446000000 0.9368000000 0.0332000000  Biso 1.0 O 16 b
O5 1.0000000000 0.6619000000 0.3477000000 0.9592000000  Biso 1.0 O 16 b
V6 1.0000000000 0.6990600000 0.4054000000 0.7343000000  Biso 1.0 V 16 b
