# 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:  Nd5Mo3O16

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B17C16_cP144_222_d_cei_fi-001

# Last updated on 2024/08/10

data_Nd5Mo3O16
_pd_phase_name Nd5Mo3O16
_cell_length_a  11.0138000000
_cell_length_b  11.0138000000
_cell_length_c  11.0138000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pn-3n'
_symmetry_Int_Tables_Number  222
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+1/2
  4  x,-y+1/2,-z+1/2
  5  z,x,y
  6  z,-x+1/2,-y+1/2
  7  -z+1/2,-x+1/2,y
  8  -z+1/2,x,-y+1/2
  9  y,z,x
  10  -y+1/2,z,-x+1/2
  11  y,-z+1/2,-x+1/2
  12  -y+1/2,-z+1/2,x
  13  y,x,-z+1/2
  14  -y+1/2,-x+1/2,-z+1/2
  15  y,-x+1/2,z
  16  -y+1/2,x,z
  17  x,z,-y+1/2
  18  -x+1/2,z,y
  19  -x+1/2,-z+1/2,-y+1/2
  20  x,-z+1/2,y
  21  z,y,-x+1/2
  22  z,-y+1/2,x
  23  -z+1/2,y,x
  24  -z+1/2,-y+1/2,-x+1/2
  25  -x,-y,-z
  26  x+1/2,y+1/2,-z
  27  x+1/2,-y,z+1/2
  28  -x,y+1/2,z+1/2
  29  -z,-x,-y
  30  -z,x+1/2,y+1/2
  31  z+1/2,x+1/2,-y
  32  z+1/2,-x,y+1/2
  33  -y,-z,-x
  34  y+1/2,-z,x+1/2
  35  -y,z+1/2,x+1/2
  36  y+1/2,z+1/2,-x
  37  -y,-x,z+1/2
  38  y+1/2,x+1/2,z+1/2
  39  -y,x+1/2,-z
  40  y+1/2,-x,-z
  41  -x,-z,y+1/2
  42  x+1/2,-z,-y
  43  x+1/2,z+1/2,y+1/2
  44  -x,z+1/2,-y
  45  -z,-y,x+1/2
  46  -z,y+1/2,-x
  47  z+1/2,-y,-x
  48  z+1/2,y+1/2,x+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
Nd1 0.9270000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Nd  8 c
Mo2 0.9640000000 0.0000000000 0.7500000000 0.2500000000  Biso 1.0 Mo 12 d
Nd3 1.0000000000 0.0091500000 0.2500000000 0.2500000000  Biso 1.0 Nd 12 e
O4  1.0000000000 0.1199000000 0.1199000000 0.1199000000  Biso 1.0 O  16 f
Nd5 0.0121000000 0.0060000000 0.9690000000 0.0220000000  Biso 1.0 Nd 48 i
O6  0.9520000000 0.5846000000 0.3642000000 0.8271000000  Biso 1.0 O  48 i
