# 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:  Low Nasicon Na3Zr2Si2PO12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B12CD2E2_mC92_15_ae2f_6f_e_f_f-001

# Last updated on 2025/04/11

data_Low
_pd_phase_name Low
_cell_length_a  15.6690000000
_cell_length_b  9.0550054170
_cell_length_c  12.9668966190
_cell_angle_alpha  90.0000000000
_cell_angle_beta  143.8610000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z+1/2
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
Na1  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Na 4 a
Na2  1.0000000000 0.0000000000 0.1419000000 0.2500000000  Biso 1.0 Na 4 e
P11  1.0000000000 0.0000000000 0.7943000000 0.2500000000  Biso 1.0 P  4 e
Na3  1.0000000000 0.7672000000 0.6721000000 0.1901000000  Biso 1.0 Na 8 f
Na4  1.0000000000 0.3703000000 0.3908000000 0.9382000000  Biso 1.0 Na 8 f
O5   1.0000000000 0.6752000000 0.6872000000 0.2782000000  Biso 1.0 O  8 f
O6   1.0000000000 0.1061000000 0.6972000000 0.4202000000  Biso 1.0 O  8 f
O7   1.0000000000 0.7940000000 0.4327000000 0.2937000000  Biso 1.0 O  8 f
O8   1.0000000000 0.5159000000 0.8866000000 0.3864000000  Biso 1.0 O  8 f
O9   1.0000000000 0.2594000000 0.9306000000 0.0594000000  Biso 1.0 O  8 f
O10  1.0000000000 0.0897000000 0.8974000000 0.2598000000  Biso 1.0 O  8 f
Si12 1.0000000000 0.8481000000 0.3602000000 0.2394000000  Biso 1.0 Si 8 f
Zr13 1.0000000000 0.2943000000 0.9991000000 0.4435000000  Biso 1.0 Zr 8 f
