# 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/ A2B7C10D20E4_hP86_147_ae_c2g_d3g_2d6g_dg-001 

# Last updated on 2024/11/21

data_(CsCl)Cu5O2(VO4)2
_pd_phase_name (CsCl)Cu5O2(VO4)2
_cell_length_a  12.7249000000
_cell_length_b  12.7249000000
_cell_length_c  8.3767000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3'
_symmetry_Int_Tables_Number  147
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
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 1 a
Cs2  0.5000000000 0.0000000000 0.0000000000 0.5496400000  Biso 1.0 Cs 2 c
Cu3  1.0000000000 0.3333333333 0.6666666667 0.7289300000  Biso 1.0 Cu 2 d
O4   1.0000000000 0.3333333333 0.6666666667 0.5053000000  Biso 1.0 O  2 d
O5   1.0000000000 0.3333333333 0.6666666667 0.9571000000  Biso 1.0 O  2 d
V6   1.0000000000 0.3333333333 0.6666666667 0.3061800000  Biso 1.0 V  2 d
Cl7  1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Cl 3 e
Cs8  0.2800000000 0.0058000000 0.5136000000 0.5000000000  Biso 1.0 Cs 6 g
Cs9  0.2200000000 0.0008000000 0.5031000000 0.5675000000  Biso 1.0 Cs 6 g
Cu10 1.0000000000 0.8387700000 0.6666600000 0.7289000000  Biso 1.0 Cu 6 g
Cu11 1.0000000000 0.7530100000 0.7470300000 0.0001100000  Biso 1.0 Cu 6 g
Cu12 1.0000000000 0.7595900000 0.4999000000 0.9998400000  Biso 1.0 Cu 6 g
O13  1.0000000000 0.7626000000 0.7378000000 0.2381000000  Biso 1.0 O  6 g
O14  1.0000000000 0.7432000000 0.7563000000 0.7625000000  Biso 1.0 O  6 g
O15  1.0000000000 0.7679000000 0.5188000000 0.2379000000  Biso 1.0 O  6 g
O16  1.0000000000 0.8393000000 0.6669000000 0.5049000000  Biso 1.0 O  6 g
O17  1.0000000000 0.7484000000 0.4809000000 0.7620000000  Biso 1.0 O  6 g
O18  1.0000000000 0.8392000000 0.6667000000 0.9564000000  Biso 1.0 O  6 g
V19  1.0000000000 0.8386700000 0.6666300000 0.3059100000  Biso 1.0 V  6 g
