# 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:  CeRu2B2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2_oF40_22_ej_ac_fi-001

# Last updated on 2025/07/28

data_CdRu2B2
_pd_phase_name CeRu2B2
_cell_length_a  9.0573000000
_cell_length_b  10.0263000000
_cell_length_c  6.4861000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'F222'
_symmetry_Int_Tables_Number  22
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  -x,y+1/2,-z+1/2
  8  x,-y+1/2,-z+1/2
  9  x+1/2,y,z+1/2
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y,-z+1/2
  13  x+1/2,y+1/2,z
  14  -x+1/2,-y+1/2,z
  15  -x+1/2,y+1/2,-z
  16  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
Ce3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ce 4 a
Ce4 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Ce 4 c
B1  1.0000000000 0.6866000000 0.0000000000 0.0000000000  Biso 1.0 B  8 e
Ru5 1.0000000000 0.0000000000 0.6373000000 0.0000000000  Biso 1.0 Ru 8 f
Ru6 1.0000000000 0.2500000000 0.8856000000 0.2500000000  Biso 1.0 Ru 8 i
B2  1.0000000000 0.5719000000 0.2500000000 0.2500000000  Biso 1.0 B  8 j
