# 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:  BaCr2O12Ru4 hollandite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C12D4_tP76_75_2a2b_2d_12d_4d-001

# Last updated on 2024/08/01

data_Ba4Cr8O48Ru16
_pd_phase_name Ba4Cr8O48Ru16
_cell_length_a  9.8880000000
_cell_length_b  9.8880000000
_cell_length_c  9.1210000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4'
_symmetry_Int_Tables_Number  75
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,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 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ba 1 a
Ba2 1.0000000000 0.0000000000 0.0000000000 0.3333000000  Biso 1.0 Ba 1 a
Ba3 1.0000000000 0.5000000000 0.5000000000 0.8330000000  Biso 1.0 Ba 1 b
Ba4 1.0000000000 0.5000000000 0.5000000000 0.1670000000  Biso 1.0 Ba 1 b
Cr5 1.0000000000 0.1670000000 0.3480000000 0.1667000000  Biso 1.0 Cr 4 d
Cr6 1.0000000000 0.6670000000 0.8480000000 0.3333000000  Biso 1.0 Cr 4 d
O10 1.0000000000 0.6520000000 0.0420000000 0.6667000000  Biso 1.0 O 4 d
O11 1.0000000000 0.2080000000 0.1520000000 0.8333000000  Biso 1.0 O 4 d
O12 1.0000000000 0.4580000000 0.1520000000 0.8333000000  Biso 1.0 O 4 d
O13 1.0000000000 0.7080000000 0.6520000000 0.0000000000  Biso 1.0 O 4 d
O14 1.0000000000 0.6250000000 0.0420000000 0.0000000000  Biso 1.0 O 4 d
O15 1.0000000000 0.2080000000 0.1520000000 0.1667000000  Biso 1.0 O 4 d
O16 1.0000000000 0.1520000000 0.5420000000 0.1670000000  Biso 1.0 O 4 d
O17 1.0000000000 0.7080000000 0.6520000000 0.3333000000  Biso 1.0 O 4 d
O18 1.0000000000 0.6520000000 0.0420000000 0.3333000000  Biso 1.0 O 4 d
O7 1.0000000000 0.2080000000 0.1520000000 0.5000000000  Biso 1.0 O 4 d
O8 1.0000000000 0.1520000000 0.5420000000 0.5000000000  Biso 1.0 O 4 d
O9 1.0000000000 0.7080000000 0.6520000000 0.6667000000  Biso 1.0 O 4 d
Ru19 1.0000000000 0.1670000000 0.3480000000 0.5000000000  Biso 1.0 Ru 4 d
Ru20 1.0000000000 0.6670000000 0.8480000000 0.6667000000  Biso 1.0 Ru 4 d
Ru21 1.0000000000 0.1670000000 0.3480000000 0.8333000000  Biso 1.0 Ru 4 d
Ru22 1.0000000000 0.6670000000 0.8480000000 0.0000000000  Biso 1.0 Ru 4 d
