# 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:  La3Ni2O7 (orthorhombic)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B2C7_oF48_69_ag_g_bgl-001

# Last updated on 2024/08/16

data_La3Ni2O7
_pd_phase_name La3Ni2O7
_cell_length_a  20.5160000000
_cell_length_b  5.4364000000
_cell_length_c  5.3934000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fmmm'
_symmetry_Int_Tables_Number  69
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,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,z
  9  x,y+1/2,z+1/2
  10  -x,-y+1/2,z+1/2
  11  -x,y+1/2,-z+1/2
  12  x,-y+1/2,-z+1/2
  13  -x,-y+1/2,-z+1/2
  14  x,y+1/2,-z+1/2
  15  x,-y+1/2,z+1/2
  16  -x,y+1/2,z+1/2
  17  x+1/2,y,z+1/2
  18  -x+1/2,-y,z+1/2
  19  -x+1/2,y,-z+1/2
  20  x+1/2,-y,-z+1/2
  21  -x+1/2,-y,-z+1/2
  22  x+1/2,y,-z+1/2
  23  x+1/2,-y,z+1/2
  24  -x+1/2,y,z+1/2
  25  x+1/2,y+1/2,z
  26  -x+1/2,-y+1/2,z
  27  -x+1/2,y+1/2,-z
  28  x+1/2,-y+1/2,-z
  29  -x+1/2,-y+1/2,-z
  30  x+1/2,y+1/2,-z
  31  x+1/2,-y+1/2,z
  32  -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
La1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 La 4 a
O4  0.9400000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 O  4 b
La2 1.0000000000 0.8191000000 0.0000000000 0.0000000000  Biso 1.0 La 8 g
Ni3 1.0000000000 0.5975000000 0.0000000000 0.0000000000  Biso 1.0 Ni 8 g
O5  1.0000000000 0.6990000000 0.0000000000 0.0000000000  Biso 1.0 O  8 g
O6  1.0000000000 0.9005000000 0.2500000000 0.2500000000  Biso 1.0 O 16 l
