# 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:  SiO2 (low tridymite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mC144_9_24a_12a-001 

# Last updated on 2025/03/07

data_SiO2
_pd_phase_name SiO2
_cell_length_a  18.5240000000
_cell_length_b  5.0032000000
_cell_length_c  33.9195055414
_cell_angle_alpha  90.0000000000
_cell_angle_beta  137.5172718662
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cc'
_symmetry_Int_Tables_Number  9
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,z+1/2
  3  x+1/2,y+1/2,z
  4  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
O1   1.0000000000 0.6069000000 0.1010000000 0.1818000000  Biso 1.0 O  4 a
O2   1.0000000000 0.5817000000 0.5900000000 0.1524000000  Biso 1.0 O  4 a
O3   1.0000000000 0.7834000000 0.8880000000 0.5149000000  Biso 1.0 O  4 a
O4   1.0000000000 0.7339000000 0.3940000000 0.4848000000  Biso 1.0 O  4 a
O5   1.0000000000 0.9104000000 0.1020000000 0.3259000000  Biso 1.0 O  4 a
O6   1.0000000000 0.9439000000 0.6020000000 0.3566000000  Biso 1.0 O  4 a
O7   1.0000000000 0.2014000000 0.9140000000 0.0787000000  Biso 1.0 O  4 a
O8   1.0000000000 0.1479000000 0.4180000000 0.0639000000  Biso 1.0 O  4 a
O9   1.0000000000 0.4721000000 0.8950000000 0.2462000000  Biso 1.0 O  4 a
O10  1.0000000000 0.5262000000 0.3930000000 0.2598000000  Biso 1.0 O  4 a
O11  1.0000000000 0.7958000000 0.0910000000 0.4153000000  Biso 1.0 O  4 a
O12  1.0000000000 0.8528000000 0.5930000000 0.4339000000  Biso 1.0 O  4 a
O13  1.0000000000 0.8972000000 0.2610000000 0.3938000000  Biso 1.0 O  4 a
O14  1.0000000000 0.0802000000 0.2390000000 0.4335000000  Biso 1.0 O  4 a
O15  1.0000000000 0.6791000000 0.7550000000 0.3289000000  Biso 1.0 O  4 a
O16  1.0000000000 0.5671000000 0.7460000000 0.2195000000  Biso 1.0 O  4 a
O17  1.0000000000 0.4036000000 0.2490000000 0.2672000000  Biso 1.0 O  4 a
O18  1.0000000000 0.3306000000 0.2530000000 0.1667000000  Biso 1.0 O  4 a
O19  1.0000000000 0.7550000000 0.7430000000 0.2602000000  Biso 1.0 O  4 a
O20  1.0000000000 0.4363000000 0.2610000000 0.0732000000  Biso 1.0 O  4 a
O21  1.0000000000 0.6205000000 0.2420000000 0.1132000000  Biso 1.0 O  4 a
O22  1.0000000000 0.0000000000 0.2180000000 0.5000000000  Biso 1.0 O  4 a
O23  1.0000000000 0.6850000000 0.7410000000 0.4102000000  Biso 1.0 O  4 a
O24  1.0000000000 0.3101000000 0.2710000000 0.0845000000  Biso 1.0 O  4 a
Si25 1.0000000000 0.8851000000 0.2910000000 0.4358000000  Biso 1.0 Si 4 a
Si26 1.0000000000 0.5617000000 0.6970000000 0.2653000000  Biso 1.0 Si 4 a
Si27 1.0000000000 0.9577000000 0.2990000000 0.3775000000  Biso 1.0 Si 4 a
Si28 1.0000000000 0.6294000000 0.7930000000 0.2045000000  Biso 1.0 Si 4 a
Si29 1.0000000000 0.8782000000 0.7980000000 0.3029000000  Biso 1.0 Si 4 a
Si30 1.0000000000 0.6971000000 0.6940000000 0.4614000000  Biso 1.0 Si 4 a
Si31 1.0000000000 0.4316000000 0.1990000000 0.2339000000  Biso 1.0 Si 4 a
Si32 1.0000000000 0.7520000000 0.7910000000 0.3973000000  Biso 1.0 Si 4 a
Si33 1.0000000000 0.2453000000 0.2130000000 0.0984000000  Biso 1.0 Si 4 a
Si34 1.0000000000 0.1149000000 0.7160000000 0.0642000000  Biso 1.0 Si 4 a
Si35 1.0000000000 0.3151000000 0.3090000000 0.0395000000  Biso 1.0 Si 4 a
Si36 1.0000000000 0.5601000000 0.2990000000 0.1298000000  Biso 1.0 Si 4 a
