# 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:  O2Sb cervantite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oP24_33_4a_2a-001

# Last updated on 2024/08/01

data_O16Sb8
_pd_phase_name O16Sb8
_cell_length_a  5.4560000000
_cell_length_b  4.8140000000
_cell_length_c  11.7870000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
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 0.3400000000 0.1770000000 0.0962000000  Biso 1.0 O 4 a
O2 1.0000000000 0.1590000000 0.7100000000 0.1950000000  Biso 1.0 O 4 a
O3 1.0000000000 0.0860000000 0.2080000000 0.3120000000  Biso 1.0 O 4 a
O4 1.0000000000 0.3300000000 0.8400000000 0.4100000000  Biso 1.0 O 4 a
Sb5 1.0000000000 0.9680000000 0.0360000000 0.0090000000  Biso 1.0 Sb 4 a
Sb6 1.0000000000 0.3660000000 0.0160000000 0.2530000000  Biso 1.0 Sb 4 a
