# 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:  Al4O14Ta3 simpsonite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B14C3_hP21_143_ad_bc4d_d-001

# Last updated on 2024/08/01

data_Al4O14Ta3
_pd_phase_name Al4O14Ta3
_cell_length_a  7.3810000000
_cell_length_b  7.3810000000
_cell_length_c  4.5160000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3'
_symmetry_Int_Tables_Number  143
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
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
Al1 1.0000000000 0.9999966667 0.0000033333 0.3050000000  Biso 1.0 Al 1 a
O4 1.0000000000 0.3333366667 0.6666633333 0.4970000000  Biso 1.0 O 1 b
O3 1.0000000000 0.6666666667 0.3333333333 0.0000000000  Biso 1.0 O 1 c
Al2 1.0000000000 0.1196666667 0.4233333333 0.3020000000  Biso 1.0 Al 3 d
O5 1.0000000000 0.7536666667 0.9383333333 0.5360000000  Biso 1.0 O 3 d
O6 1.0000000000 0.9196666667 0.3923333333 0.5830000000  Biso 1.0 O 3 d
O7 1.0000000000 0.8076666667 0.7623333333 0.0800000000  Biso 1.0 O 3 d
O8 1.0000000000 0.1106666667 0.6293333333 0.0710000000  Biso 1.0 O 3 d
Ta9 1.0000000000 0.8881666667 0.6090333333 0.8060000000  Biso 1.0 Ta 3 d
