# 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:  Li4P2O7 (trigonal)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B7C2_hP39_153_2c_a3c_c-001

# Last updated on 2024/07/31

data_A4B7C2_hP39_153_2c_a3c_c-001
_pd_phase_name A4B7C2_hP39_153_2c_a3c_c-001
_cell_length_a  5.1699000000
_cell_length_b  5.1699000000
_cell_length_c  18.9722000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3_{2}12'
_symmetry_Int_Tables_Number  153
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+2/3
  3  -x+y,-x,z+1/3
  4  -y,-x,-z+1/3
  5  -x+y,y,-z+2/3
  6  x,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
O1 1.0000000000 0.5294000000 0.4706000000 0.6666666667  Biso 1.0 O 3 a
Li2 1.0000000000 0.0878000000 0.8125000000 0.7796666667  Biso 1.0 Li 6 c
Li3 1.0000000000 0.7692000000 0.1777000000 0.7785666667  Biso 1.0 Li 6 c
O4 1.0000000000 0.1396000000 0.4951000000 0.7436766667  Biso 1.0 O 6 c
O5 1.0000000000 0.4052000000 0.2150000000 0.7804766667  Biso 1.0 O 6 c
O6 1.0000000000 0.6886000000 0.7738000000 0.7766766667  Biso 1.0 O 6 c
P7 1.0000000000 0.4300400000 0.4920500000 0.7450966667  Biso 1.0 P 6 c
