# 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:  B8Ru11

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B11_oP38_55_3gh_b2g3h-001

# Last updated on 2024/08/01

data_B16Ru22
_pd_phase_name B16Ru22
_cell_length_a  11.6090000000
_cell_length_b  11.3420000000
_cell_length_c  2.8360000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z
  8  -x+1/2,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
Ru5 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ru 2 b
B2 1.0000000000 0.1300000000 0.0100000000 0.0000000000  Biso 1.0 B 4 g
B3 1.0000000000 0.1500000000 0.3200000000 0.0000000000  Biso 1.0 B 4 g
B4 1.0000000000 0.2700000000 0.2500000000 0.0000000000  Biso 1.0 B 4 g
Ru10 1.0000000000 0.3404000000 0.0616000000 0.0000000000  Biso 1.0 Ru 4 g
Ru9 1.0000000000 0.4636000000 0.2962000000 0.0000000000  Biso 1.0 Ru 4 g
B1 1.0000000000 0.3400000000 0.2100000000 0.5000000000  Biso 1.0 B 4 h
Ru6 1.0000000000 0.2844000000 0.3913000000 0.5000000000  Biso 1.0 Ru 4 h
Ru7 1.0000000000 0.0429000000 0.3952000000 0.5000000000  Biso 1.0 Ru 4 h
Ru8 1.0000000000 0.1686000000 0.1740000000 0.5000000000  Biso 1.0 Ru 4 h
