# 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:  Nd4O11Re2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B11C2_tP68_86_2g_ab5g_g-001

# Last updated on 2024/08/01

data_Nd16O44Re8
_pd_phase_name Nd16O44Re8
_cell_length_a  12.6760000000
_cell_length_b  12.6760000000
_cell_length_c  5.6010000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/n'
_symmetry_Int_Tables_Number  86
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y,x+1/2,z+1/2
  4  y+1/2,-x,z+1/2
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y,-x+1/2,-z+1/2
  8  -y+1/2,x,-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
O4 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 O 2 a
O3 1.0000000000 0.2500000000 0.2500000000 0.7500000000  Biso 1.0 O 2 b
Nd1 1.0000000000 0.1840000000 0.1182000000 0.4979000000  Biso 1.0 Nd 8 g
Nd2 1.0000000000 0.1107000000 0.8064000000 0.6030000000  Biso 1.0 Nd 8 g
O5 1.0000000000 0.0301000000 0.1938000000 0.7009000000  Biso 1.0 O 8 g
O6 1.0000000000 0.0013000000 0.4086000000 0.6937000000  Biso 1.0 O 8 g
O7 1.0000000000 0.0415000000 0.6291000000 0.7905000000  Biso 1.0 O 8 g
O8 1.0000000000 0.1484000000 0.8032000000 0.9943000000  Biso 1.0 O 8 g
O9 1.0000000000 0.4559000000 0.3400000000 0.1868000000  Biso 1.0 O 8 g
Re10 1.0000000000 0.0247000000 0.9130000000 0.0707000000  Biso 1.0 Re 8 g
