# 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:  Ta2O5 (beta)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B2_oP14_49_cehq_ab-001

# Last updated on 2024/07/31

data_A5B2_oP14_49_cehq_ab-001
_pd_phase_name A5B2_oP14_49_cehq_ab-001
_cell_length_a  6.2170000000
_cell_length_b  3.6770000000
_cell_length_c  7.7940000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pccm'
_symmetry_Int_Tables_Number  49
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,-z+1/2
  3  -x,y,-z+1/2
  4  -x,-y,z
  5  -x,-y,-z
  6  -x,y,z+1/2
  7  x,-y,z+1/2
  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
Ta5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ta 2 a
Ta6 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Ta 2 b
O1  1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 O  2 c
O2  1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 O  2 e
O3  1.0000000000 0.5000000000 0.5000000000 0.2500000000  Biso 1.0 O  2 h
O4  1.0000000000 0.3190000000 0.9980000000 0.0000000000  Biso 1.0 O  4 q

