# 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:  F4K2O9Ta4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B13C4_hP57_168_d_c6d_2d-001

# Last updated on 2024/08/01

data_K6O39Ta12
_pd_phase_name K6O39Ta12
_cell_length_a  15.9360000000
_cell_length_b  15.9360000000
_cell_length_c  3.8920000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6'
_symmetry_Int_Tables_Number  168
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
O2 1.0000000000 0.5000000000 -0.0000000000 0.0000000000  Biso 1.0 O 3 c
K1 1.0000000000 0.4965000000 0.1790000000 0.5550000000  Biso 1.0 K 6 d
O3 1.0000000000 0.0350000000 0.1870000000 0.0070000000  Biso 1.0 O 6 d
O4 1.0000000000 0.3490000000 0.0340000000 0.0180000000  Biso 1.0 O 6 d
O5 1.0000000000 0.1680000000 0.3880000000 0.0100000000  Biso 1.0 O 6 d
O6 1.0000000000 0.1950000000 0.5690000000 0.0200000000  Biso 1.0 O 6 d
O7 1.0000000000 0.0930000000 0.4540000000 0.5390000000  Biso 1.0 O 6 d
O8 1.0000000000 0.2730000000 0.0950000000 0.5550000000  Biso 1.0 O 6 d
Ta10 1.0000000000 0.0789000000 0.4368000000 0.0710000000  Biso 1.0 Ta 6 d
Ta9 1.0000000000 0.2634000000 0.0900000000 0.0860000000  Biso 1.0 Ta 6 d
