# 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:  H4Na2O13Si4Ti

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B2C13D4E_tP48_90_g_d_cef2g_g_c-001

# Last updated on 2024/08/01

data_H8Na4O26Si8Ti2
_pd_phase_name H8Na4O26Si8Ti2
_cell_length_a  7.3740000000
_cell_length_b  7.3740000000
_cell_length_c  10.7090000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P42_{1}2'
_symmetry_Int_Tables_Number  90
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z
  4  y+1/2,-x+1/2,z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  y,x,-z
  8  -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
O3  1.0000000000 0.0000000000 0.5000000000 0.0654000000  Biso 1.0 O  2 c
Ti9 1.0000000000 0.0000000000 0.5000000000 0.2231000000  Biso 1.0 Ti 2 c
Na2 1.0000000000 0.0000000000 0.0000000000 0.1692800000  Biso 1.0 Na 4 d
O4  1.0000000000 0.1476000000 0.1476000000 0.0000000000  Biso 1.0 O  4 e
O5  1.0000000000 0.2846000000 0.2846000000 0.5000000000  Biso 1.0 O  4 f
H1  1.0000000000 0.1480000000 0.2510000000 0.0010000000  Biso 1.0 H  8 g
O6  1.0000000000 0.2502000000 0.0354000000 0.3275700000  Biso 1.0 O  8 g
O7  1.0000000000 0.2289000000 0.3811000000 0.2635000000  Biso 1.0 O  8 g
Si8 1.0000000000 0.3196200000 0.2396700000 0.3562400000  Biso 1.0 Si 8 g
