# 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:  Ba5Ni4O21Yb8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B4C21D8_tI76_87_ah_h_bh2i_2h-001

# Last updated on 2024/08/01

data_Ba10Ni8O42Yb16
_pd_phase_name Ba10Ni8O42Yb16
_cell_length_a  13.5530000000
_cell_length_b  13.5530000000
_cell_length_c  5.6380000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4/m'
_symmetry_Int_Tables_Number  87
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
  5  -x,-y,-z
  6  x,y,-z
  7  y,-x,-z
  8  -y,x,-z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  -y+1/2,x+1/2,z+1/2
  12  y+1/2,-x+1/2,z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x+1/2,y+1/2,-z+1/2
  15  y+1/2,-x+1/2,-z+1/2
  16  -y+1/2,x+1/2,-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
Ba1 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Ba 2 a
O4 1.0000000000 -0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 O 2 b
Ba2 1.0000000000 0.1387000000 0.4618000000 -0.0000000000  Biso 1.0 Ba 8 h
Ni3 1.0000000000 0.0412000000 0.2448000000 0.0000000000  Biso 1.0 Ni 8 h
O5 1.0000000000 0.3677000000 0.0377000000 0.0000000000  Biso 1.0 O 8 h
Yb8 1.0000000000 0.2499000000 0.1668000000 0.0000000000  Biso 1.0 Yb 8 h
Yb9 1.0000000000 0.4119000000 0.3569000000 0.0000000000  Biso 1.0 Yb 8 h
O6 1.0000000000 0.1472000000 0.2591000000 0.2456000000  Biso 1.0 O 16 i
O7 1.0000000000 0.6788000000 0.5470000000 0.7476000000  Biso 1.0 O 16 i
