# 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:  Cu5O2(VO4)2Cl2 (Averievite P3)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B7C7D2_hP18_143_2a_2abcd_2b2cd_bc-001 

# Last updated on 2024/11/19

data_Cu5O2(VO4)2Cl2
_pd_phase_name Cu5O2(VO4)2Cl2
_cell_length_a  6.3750000000
_cell_length_b  6.3750000000
_cell_length_c  8.3990000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3'
_symmetry_Int_Tables_Number  143
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
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
Cl1  1.0200000000 0.0000000000 0.0000000000 0.2714000000 Biso 1.0 Cl 1 a
Cl2  0.9700000000 0.0000000000 0.0000000000 0.7679300000 Biso 1.0 Cl 1 a
Cu3  0.6900000000 0.0000000000 0.0000000000 0.0177400000 Biso 1.0 Cu 1 a
Cu4  0.3200000000 0.0000000000 0.0000000000 0.5314300000 Biso 1.0 Cu 1 a
Cu9  1.0000000000 0.3333333333 0.6666666667 0.5492000000 Biso 1.0 Cu 1 b
O10  1.0000000000 0.3333333333 0.6666666667 0.3390000000 Biso 1.0 O  1 b
O11  1.0000000000 0.3333333333 0.6666666667 0.7750000000 Biso 1.0 O  1 b
V12  1.0000000000 0.3333333333 0.6666666667 0.9680000000 Biso 1.0 V  1 b
Cu5  1.0000000000 0.6666666667 0.3333333333 0.0000000000 Biso 1.0 Cu 1 c
O6   1.0000000000 0.6666666667 0.3333333333 0.7850000000 Biso 1.0 O  1 c
O7   1.0000000000 0.6666666667 0.3333333333 0.2440000000 Biso 1.0 O  1 c
V8   1.0000000000 0.6666666667 0.3333333333 0.5840000000 Biso 1.0 V  1 c
Cu13 1.0000000000 0.0046666667 0.4943333333 0.2800000000 Biso 1.0 Cu 3 d
O14  1.0000000000 0.0456666667 0.5193333333 0.0310000000 Biso 1.0 O  3 d
O15  1.0000000000 0.9706666667 0.4763333333 0.5090000000 Biso 1.0 O  3 d
