# 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:  O5SiY2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BC2_mC64_15_5f_f_2f-001

# Last updated on 2024/08/01

data_O40Si8Y16
_pd_phase_name O40Si8Y16
_cell_length_a  17.9480337379
_cell_length_b  6.7330000000
_cell_length_c  12.5223922446
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.5282705723
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  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 0.6960000000 0.7520000000 0.0350000000  Biso 1.0 O 8 f
O2 1.0000000000 0.0500000000 0.5370000000 0.9180000000  Biso 1.0 O 8 f
O3 1.0000000000 0.9870000000 0.1790000000 0.5340000000  Biso 1.0 O 8 f
O4 1.0000000000 0.7180000000 0.9070000000 0.2660000000  Biso 1.0 O 8 f
O5 1.0000000000 0.1320000000 0.8520000000 0.8670000000  Biso 1.0 O 8 f
Si6 1.0000000000 0.6230000000 0.8430000000 0.0540000000  Biso 1.0 Si 8 f
Y7 1.0000000000 0.8210000000 0.5070000000 0.6080000000  Biso 1.0 Y 8 f
Y8 1.0000000000 0.9440000000 0.8720000000 0.5530000000  Biso 1.0 Y 8 f
