# 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:  O24Os6.3Sr8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A36B11C12_hP118_185_4c4d_a2b2c_ab3c-001

# Last updated on 2024/08/02

data_O72Os22Sr24
_pd_phase_name O72Os22Sr24
_cell_length_a  9.6988000000
_cell_length_b  9.6988000000
_cell_length_c  18.1657000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}cm'
_symmetry_Int_Tables_Number  185
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  y,x,z
  11  x-y,-y,z
  12  -x,-x+y,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
Os9 1.0000000000 0.0000000000 0.0000000000 0.1921200000  Biso 1.0 Os 2 a
Sr14 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Sr 2 a
Os10 1.0000000000 0.3333300000 0.6666700000 0.3263600000  Biso 1.0 Os 4 b
Os11 1.0000000000 0.3333300000 0.6666700000 0.1925000000  Biso 1.0 Os 4 b
Sr15 1.0000000000 0.3333300000 0.6666700000 0.0255000000  Biso 1.0 Sr 4 b
O1 1.0000000000 0.1640000000 0.0000000000 0.2460000000  Biso 1.0 O 6 c
O2 1.0000000000 0.1500000000 0.0000000000 0.6199000000  Biso 1.0 O 6 c
O3 1.0000000000 0.4880000000 0.0000000000 0.5131000000  Biso 1.0 O 6 c
O4 1.0000000000 0.1890000000 0.0000000000 0.8840000000  Biso 1.0 O 6 c
Os12 1.0000000000 0.3262500000 0.0000000000 0.5702700000  Biso 1.0 Os 6 c
Os13 1.0000000000 0.3405100000 0.0000000000 0.9487100000  Biso 1.0 Os 6 c
Sr16 1.0000000000 0.3050000000 0.0000000000 0.3702000000  Biso 1.0 Sr 6 c
Sr17 1.0000000000 0.3535000000 0.0000000000 0.1506000000  Biso 1.0 Sr 6 c
Sr18 1.0000000000 0.3375000000 0.0000000000 0.7601000000  Biso 1.0 Sr 6 c
O5 1.0000000000 0.8230000000 0.3210000000 0.2697000000  Biso 1.0 O 12 d
O6 1.0000000000 0.3700000000 0.5120000000 0.3904000000  Biso 1.0 O 12 d
O7 1.0000000000 0.1490000000 0.6680000000 0.1324000000  Biso 1.0 O 12 d
O8 1.0000000000 0.3390000000 0.1580000000 0.5000000000  Biso 1.0 O 12 d
