# 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:  BaCo4O7Yb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C7D_hP26_159_b_ac_a2c_b-001

# Last updated on 2024/08/01

data_Ba2Co8O14Yb2
_pd_phase_name Ba2Co8O14Yb2
_cell_length_a  6.2653900000
_cell_length_b  6.2653900000
_cell_length_c  10.2281000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P31c'
_symmetry_Int_Tables_Number  159
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,z+1/2
  5  x-y,-y,z+1/2
  6  -x,-x+y,z+1/2
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
Co2 1.0000000000 0.0000033333 0.9999966667 0.0000000000  Biso 1.0 Co 2 a
O4 1.0000000000 0.0000033333 0.9999966667 0.3057000000  Biso 1.0 O 2 a
Ba1 1.0000000000 0.3333333333 0.6666666667 0.0613000000  Biso 1.0 Ba 2 b
Yb7 1.0000000000 0.3333333333 0.6666666667 0.4379000000  Biso 1.0 Yb 2 b
Co3 1.0000000000 0.3425033333 0.1574966667 0.2472000000  Biso 1.0 Co 6 c
O5 1.0000000000 0.0015033333 0.5148966667 0.3102000000  Biso 1.0 O 6 c
O6 1.0000000000 0.3347033333 0.1156966667 0.0618000000  Biso 1.0 O 6 c
