# 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:  Al2H4O12Si3 natrolite S610

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C2D12E3_oF184_43_b_2b_b_6b_ab-001

# Last updated on 2024/08/01

data_Al16H32Na16O96Si24
_pd_phase_name Al16H32Na16O96Si24
_cell_length_a  18.6470000000
_cell_length_b  18.2960000000
_cell_length_c  6.5850000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fdd2'
_symmetry_Int_Tables_Number  43
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/4,-y+1/4,z+1/4
  4  -x+1/4,y+1/4,z+1/4
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x+1/4,-y+3/4,z+3/4
  8  -x+1/4,y+3/4,z+3/4
  9  x+1/2,y,z+1/2
  10  -x+1/2,-y,z+1/2
  11  x+3/4,-y+1/4,z+3/4
  12  -x+3/4,y+1/4,z+3/4
  13  x+1/2,y+1/2,z
  14  -x+1/2,-y+1/2,z
  15  x+3/4,-y+3/4,z+1/4
  16  -x+3/4,y+3/4,z+1/4
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
Si11 1.0000000000 -0.0000000000 0.0000000000 0.7500000000  Biso 1.0 Si 8 a
Al1 1.0000000000 0.8437000000 0.2126000000 0.1152000000  Biso 1.0 Al 16 b
H2 1.0000000000 0.9104000000 0.1967000000 0.5616000000  Biso 1.0 H 16 b
H3 1.0000000000 0.9432000000 0.1652000000 0.6731000000  Biso 1.0 H 16 b
Na4 1.0000000000 0.7807000000 0.0292000000 0.1179000000  Biso 1.0 Na 16 b
O10 1.0000000000 0.9396000000 0.1939000000 0.6112000000  Biso 1.0 O 16 b
O5 1.0000000000 0.8186000000 0.2274000000 0.3660000000  Biso 1.0 O 16 b
O6 1.0000000000 0.9318000000 0.1799000000 0.1099000000  Biso 1.0 O 16 b
O7 1.0000000000 0.7851000000 0.1517000000 0.0003000000  Biso 1.0 O 16 b
O8 1.0000000000 0.9029000000 0.0435000000 0.2261000000  Biso 1.0 O 16 b
O9 1.0000000000 0.9773000000 0.0696000000 0.8903000000  Biso 1.0 O 16 b
Si12 1.0000000000 0.9613000000 0.0967000000 0.1231000000  Biso 1.0 Si 16 b
