# 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:  BaCu4O17P4V

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C17D4E_tP54_90_a_g_c4g_g_c-001

# Last updated on 2024/08/01

data_Ba2Cu8O34P8V2
_pd_phase_name Ba2Cu8O34P8V2
_cell_length_a  9.5600000000
_cell_length_b  9.5600000000
_cell_length_c  7.1600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P42_{1}2'
_symmetry_Int_Tables_Number  90
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z
  4  y+1/2,-x+1/2,z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  y,x,-z
  8  -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
Ba1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ba 2 a
O3 1.0000000000 0.0000000000 0.5000000000 0.2035000000  Biso 1.0 O 2 c
V9 1.0000000000 0.0000000000 0.5000000000 0.9770000000  Biso 1.0 V 2 c
Cu2 1.0000000000 0.7639000000 0.5152000000 0.4070000000  Biso 1.0 Cu 8 g
O4 1.0000000000 0.6525000000 0.8664000000 0.4465000000  Biso 1.0 O 8 g
O5 1.0000000000 0.8786000000 0.8380000000 0.2708000000  Biso 1.0 O 8 g
O6 1.0000000000 0.6666000000 0.8964000000 0.0943000000  Biso 1.0 O 8 g
O7 1.0000000000 0.6838000000 0.6560000000 0.2468000000  Biso 1.0 O 8 g
P8 1.0000000000 0.7207000000 0.8114000000 0.2609000000  Biso 1.0 P 8 g
