# 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:  Al3.8Ca1.4H26O37Si8.3Sr0.3 chabazite S34(I)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B21C24D12_hR62_166_a2c_ehi_fg2h_i-001

# Last updated on 2024/08/02

data_Ca15H63O72Si36
_pd_phase_name Ca15H63O72Si36
_cell_length_a  13.8025700000
_cell_length_b  13.8025700000
_cell_length_c  15.0752800000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3m'
_symmetry_Int_Tables_Number  166
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  x,x-y,z
  13  x+2/3,y+1/3,z+1/3
  14  -y+2/3,x-y+1/3,z+1/3
  15  -x+y+2/3,-x+1/3,z+1/3
  16  y+2/3,x+1/3,-z+1/3
  17  x-y+2/3,-y+1/3,-z+1/3
  18  -x+2/3,-x+y+1/3,-z+1/3
  19  -x+2/3,-y+1/3,-z+1/3
  20  y+2/3,-x+y+1/3,-z+1/3
  21  x-y+2/3,x+1/3,-z+1/3
  22  -y+2/3,-x+1/3,z+1/3
  23  -x+y+2/3,y+1/3,z+1/3
  24  x+2/3,x-y+1/3,z+1/3
  25  x+1/3,y+2/3,z+2/3
  26  -y+1/3,x-y+2/3,z+2/3
  27  -x+y+1/3,-x+2/3,z+2/3
  28  y+1/3,x+2/3,-z+2/3
  29  x-y+1/3,-y+2/3,-z+2/3
  30  -x+1/3,-x+y+2/3,-z+2/3
  31  -x+1/3,-y+2/3,-z+2/3
  32  y+1/3,-x+y+2/3,-z+2/3
  33  x-y+1/3,x+2/3,-z+2/3
  34  -y+1/3,-x+2/3,z+2/3
  35  -x+y+1/3,y+2/3,z+2/3
  36  x+1/3,x-y+2/3,z+2/3
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
Ca1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ca 3 a
Ca2 1.0000000000 -0.0000000000 -0.0000000000 0.2038000000  Biso 1.0 Ca 6 c
Ca3 1.0000000000 -0.0000000000 -0.0000000000 0.4065000000  Biso 1.0 Ca 6 c
H4 1.0000000000 0.5000000000 -0.0000000000 0.0000000000  Biso 1.0 H 9 e
O7 1.0000000000 0.7362000000 0.0000000000 0.0000000000  Biso 1.0 O 18 f
O8 1.0000000000 0.3452000000 -0.0000000000 0.5000000000  Biso 1.0 O 18 g
H5 1.0000000000 0.8860366667 0.1139633333 0.5319633333  Biso 1.0 H 18 h
O10 1.0000000000 0.8990300000 0.1009700000 0.1257700000  Biso 1.0 O 18 h
O9 1.0000000000 0.7856366667 0.2143633333 0.4658633333  Biso 1.0 O 18 h
H6 1.0000000000 0.1566966667 0.1322033333 0.3346033333  Biso 1.0 H 36 i
Si11 1.0000000000 0.4371966667 0.3333033333 0.4377033333  Biso 1.0 Si 36 i
