# 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:  BaO12Ru6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB12C6_tP76_85_2c_6g_3g-001

# Last updated on 2024/08/01

data_Ba4O48Ru24
_pd_phase_name Ba4O48Ru24
_cell_length_a  9.8380000000
_cell_length_b  9.8380000000
_cell_length_c  9.3680000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/n'
_symmetry_Int_Tables_Number  85
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y+1/2,-x,-z
  8  -y,x+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
Ba1 1.0000000000 0.2500000000 0.2500000000 0.2911000000  Biso 1.0 Ba 2 c
Ba2 1.0000000000 0.2500000000 0.2500000000 0.8790000000  Biso 1.0 Ba 2 c
O3 1.0000000000 0.3939000000 0.4435000000 0.0892000000  Biso 1.0 O 8 g
O4 1.0000000000 0.7946000000 0.4118000000 0.0770000000  Biso 1.0 O 8 g
O5 1.0000000000 0.8964000000 0.9465000000 0.2420000000  Biso 1.0 O 8 g
O6 1.0000000000 0.2960000000 0.9084000000 0.2568000000  Biso 1.0 O 8 g
O7 1.0000000000 0.3984000000 0.4477000000 0.4229000000  Biso 1.0 O 8 g
O8 1.0000000000 0.7973000000 0.4084000000 0.4114000000  Biso 1.0 O 8 g
Ru10 1.0000000000 0.4178000000 0.8996000000 0.7474000000  Biso 1.0 Ru 8 g
Ru11 1.0000000000 0.5817000000 0.0973000000 0.9205000000  Biso 1.0 Ru 8 g
Ru9 1.0000000000 0.5811000000 0.1022000000 0.5860000000  Biso 1.0 Ru 8 g
