# 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:  (CsCl)Cu5O2(VO4)2 (Averievite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB2C5D10E2_mP40_14_a_e_c2e_5e_e-001 

# Last updated on 2024/11/22

data_(CsCl)Cu5O2(VO4)2
_pd_phase_name (CsCl)Cu5O2(VO4)2
_cell_length_a  8.3733350000
_cell_length_b  6.3665560000
_cell_length_c  11.0128000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0221000000
_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
Cl1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cl 2 a
Cu2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 2 c
Cs3 0.5000000000 0.4498400000 0.0005000000 0.9998000000  Biso 1.0 Cs 4 e
Cu4 1.0000000000 0.7293200000 0.5077000000 0.1663900000  Biso 1.0 Cu 4 e
Cu5 1.0000000000 0.9999000000 0.7724700000 0.2389900000  Biso 1.0 Cu 4 e
O6  1.0000000000 0.5007000000 0.5167000000 0.1685000000  Biso 1.0 O  4 e
O7  1.0000000000 0.9507000000 0.5096000000 0.1637000000  Biso 1.0 O  4 e
O8  1.0000000000 0.7626000000 0.6929000000 0.7441000000  Biso 1.0 O  4 e
O9  1.0000000000 0.7627000000 0.2254000000 0.2498000000  Biso 1.0 O  4 e
O10 1.0000000000 0.7545000000 0.0032000000 0.4751000000  Biso 1.0 O  4 e
V11 1.0000000000 0.3050000000 0.5096000000 0.1669000000  Biso 1.0 V  4 e
