# 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:  Y2Si2O7 Yttrialite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B2C2_mP22_11_3e2f_2e_ab-001

# Last updated on 2024/08/01

data_O7Si2O2
_pd_phase_name O2Si2O2
_cell_length_a  7.5000000000
_cell_length_b  8.0600000000
_cell_length_c  5.0200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  112.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/m'
_symmetry_Int_Tables_Number  11
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z
  3  -x,-y,-z
  4  x,-y+1/2,z
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
Y8  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Y  2 a
Y9  1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Y  2 b
O1  1.0000000000 0.8100000000 0.2500000000 0.6900000000  Biso 1.0 O  2 e
O2  1.0000000000 0.4920000000 0.2500000000 0.7360000000  Biso 1.0 O  2 e
O3  1.0000000000 0.1200000000 0.2500000000 0.5700000000  Biso 1.0 O  2 e
Si6 1.0000000000 0.8800000000 0.2500000000 0.4120000000  Biso 1.0 Si 2 e
Si7 1.0000000000 0.2910000000 0.2500000000 0.4520000000  Biso 1.0 Si 2 e
O4  1.0000000000 0.8100000000 0.0900000000 0.2000000000  Biso 1.0 O  4 f
O5  1.0000000000 0.3120000000 0.0900000000 0.2640000000  Biso 1.0 O  4 f
