# 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:  Ag4Ca10Mg2O34(OH)4Si9 vesuvianite S23

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B10C2D34E4F9_tP252_126_k_ce2k_f_h8k_k_d2k-001

# Last updated on 2024/08/01

data_Ag16Ca40Mg8O136Oh16Si36
_pd_phase_name Ag16Ca40Mg8O136Oh16Si36
_cell_length_a  15.6300000000
_cell_length_b  15.6300000000
_cell_length_c  11.8300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/nnc'
_symmetry_Int_Tables_Number  126
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x+1/2,y,-z+1/2
  6  x,-y+1/2,-z+1/2
  7  y,x,-z+1/2
  8  -y+1/2,-x+1/2,-z+1/2
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z
  12  -y,x+1/2,-z
  13  x+1/2,-y,z+1/2
  14  -x,y+1/2,z+1/2
  15  -y,-x,z+1/2
  16  y+1/2,x+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
Ca2 1.0000000000 0.2500000000 0.7500000000 0.7500000000  Biso 1.0 Ca 4 c
Si17 1.0000000000 0.2500000000 0.7500000000 0.0000000000  Biso 1.0 Si 4 d
Ca3 1.0000000000 0.2500000000 0.2500000000 0.1300000000  Biso 1.0 Ca 4 e
Mg6 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 8 f
O7 1.0000000000 0.0550000000 0.0550000000 0.2500000000  Biso 1.0 O 8 h
Ag1 1.0000000000 0.1100000000 0.8900000000 0.8700000000  Biso 1.0 Ag 16 k
Ca4 1.0000000000 0.8100000000 0.0500000000 0.8600000000  Biso 1.0 Ca 16 k
Ca5 1.0000000000 0.1700000000 0.0900000000 0.8800000000  Biso 1.0 Ca 16 k
O10 1.0000000000 0.2200000000 0.9400000000 0.9200000000  Biso 1.0 O 16 k
O11 1.0000000000 0.9300000000 0.1300000000 0.9800000000  Biso 1.0 O 16 k
O12 1.0000000000 0.0100000000 0.8300000000 0.8200000000  Biso 1.0 O 16 k
O13 1.0000000000 0.7800000000 0.8700000000 0.9300000000  Biso 1.0 O 16 k
O14 1.0000000000 0.9500000000 0.8200000000 0.1800000000  Biso 1.0 O 16 k
O15 1.0000000000 0.9200000000 0.9000000000 0.9300000000  Biso 1.0 O 16 k
O8 1.0000000000 0.8300000000 0.2200000000 0.0800000000  Biso 1.0 O 16 k
O9 1.0000000000 0.8700000000 0.1600000000 0.7800000000  Biso 1.0 O 16 k
OH16 1.0000000000 0.0600000000 0.9900000000 0.8300000000  Biso 1.0 OH 16 k
Si18 1.0000000000 0.9500000000 0.1900000000 0.8700000000  Biso 1.0 Si 16 k
Si19 1.0000000000 0.9100000000 0.8300000000 0.8700000000  Biso 1.0 Si 16 k
