# 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:  La2NiO4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4_oP28_50_gh_ac_ghm-001

# Last updated on 2024/08/01

data_La8Ni4O16
_pd_phase_name La8Ni4O16
_cell_length_a  12.5465624897
_cell_length_b  5.5348069961
_cell_length_c  5.4678093324
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pban'
_symmetry_Int_Tables_Number  50
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -x+1/2,y,-z
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  x+1/2,-y,z
  8  -x,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
Ni3 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Ni 2 a
Ni4 1.0000000000 0.7500000000 0.2500000000 0.5000000000  Biso 1.0 Ni 2 c
La1 1.0000000000 0.6274000000 0.2500000000 0.0000000000  Biso 1.0 La 4 g
O5 1.0000000000 0.0550000000 0.2500000000 0.0000000000  Biso 1.0 O 4 g
La2 1.0000000000 0.1133000000 0.2500000000 0.5000000000  Biso 1.0 La 4 h
O6 1.0000000000 0.5760000000 0.2500000000 0.5000000000  Biso 1.0 O 4 h
O7 1.0000000000 0.7570000000 0.5000000000 0.2260000000  Biso 1.0 O 8 m
