# 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:  Cr5O12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B12_oP68_60_c2d_6d-001

# Last updated on 2024/08/01

data_Cr20O48
_pd_phase_name Cr20O48
_cell_length_a  12.0440000000
_cell_length_b  8.2120000000
_cell_length_c  8.1770000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcn'
_symmetry_Int_Tables_Number  60
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z+1/2
  3  -x,y,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z+1/2
  7  x,-y,z+1/2
  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
Cr1 1.0000000000 0.0000000000 0.3939000000 0.2500000000  Biso 1.0 Cr 4 c
Cr2 1.0000000000 0.1719000000 0.8878000000 0.4768000000  Biso 1.0 Cr 8 d
Cr3 1.0000000000 0.0857000000 0.7517000000 0.1119000000  Biso 1.0 Cr 8 d
O4 1.0000000000 0.2454000000 0.7314000000 0.0906000000  Biso 1.0 O 8 d
O5 1.0000000000 0.0750000000 0.7736000000 0.3535000000  Biso 1.0 O 8 d
O6 1.0000000000 0.1003000000 0.9899000000 0.1032000000  Biso 1.0 O 8 d
O7 1.0000000000 0.0806000000 0.5080000000 0.1356000000  Biso 1.0 O 8 d
O8 1.0000000000 0.0707000000 0.2700000000 0.3741000000  Biso 1.0 O 8 d
O9 1.0000000000 0.2538000000 0.4894000000 0.3625000000  Biso 1.0 O 8 d
