# 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:  Cu2Ta4O12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B12C4_oP38_47_bcdefg_uvwxyz_A-001

# Last updated on 2024/08/02

data_Cu6O24Ta8
_pd_phase_name Cu6O24Ta8
_cell_length_a  7.5065000000
_cell_length_b  7.5065000000
_cell_length_c  7.5229000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmmm'
_symmetry_Int_Tables_Number  47
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,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
Cu4 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 1 b
Cu2 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 1 c
Cu6 1.0000000000 0.5000000000 -0.0000000000 0.5000000000  Biso 1.0 Cu 1 d
Cu1 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Cu 1 e
Cu5 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Cu 1 f
Cu3 1.0000000000 -0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Cu 1 g
O9 1.0000000000 -0.0000000000 0.1886000000 0.3157000000  Biso 1.0 O 4 u
O10 1.0000000000 0.5000000000 0.3068000000 0.2074000000  Biso 1.0 O 4 v
O7 1.0000000000 0.6967000000 -0.0000000000 0.1870000000  Biso 1.0 O 4 w
O8 1.0000000000 0.8136000000 0.5000000000 0.3141000000  Biso 1.0 O 4 x
O11 1.0000000000 0.8158000000 0.3027000000 0.0000000000  Biso 1.0 O 4 y
O12 1.0000000000 0.6834000000 0.1904000000 0.5000000000  Biso 1.0 O 4 z
Ta13 1.0000000000 0.7487000000 0.2514000000 0.2462000000  Biso 1.0 Ta 8 A
