# 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:  Nd3Ni29Si4B10

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A10B3C29D4_tP92_129_2cij_bd_c3i2jk_i-001 

# Last updated on 2024/09/27

data_Nd3Ni29Si4B10
_pd_phase_name Nd3Ni29Si4B10
_cell_length_a  11.2327000000
_cell_length_b  11.2327000000
_cell_length_c  7.8754000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/nmm'
_symmetry_Int_Tables_Number  129
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+1/2,x,z
  4  y,-x+1/2,z
  5  -x,y+1/2,-z
  6  x+1/2,-y,-z
  7  y+1/2,x+1/2,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z
  12  -y,x+1/2,-z
  13  x,-y+1/2,z
  14  -x+1/2,y,z
  15  -y+1/2,-x+1/2,z
  16  y,x,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
Nd1  1.0000000000 0.7500000000 0.2500000000 0.5000000000  Biso 1.0 Nd  2 b
B2   1.0000000000 0.2500000000 0.2500000000 0.8570000000  Biso 1.0 B   2 c
B3   1.0000000000 0.2500000000 0.2500000000 0.1021000000  Biso 1.0 B   2 c
Ni4  1.0000000000 0.2500000000 0.2500000000 0.4680000000  Biso 1.0 Ni  2 c
Nd5  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Nd  4 d
B6   1.0000000000 0.2500000000 0.9938000000 0.7342000000  Biso 1.0 B   8 i
Ni7  1.0000000000 0.2500000000 0.6404000000 0.8871000000  Biso 1.0 Ni  8 i
Ni8  1.0000000000 0.2500000000 0.0207000000 0.4745000000  Biso 1.0 Ni  8 i
Ni9  1.0000000000 0.2500000000 0.0844000000 0.9741000000  Biso 1.0 Ni  8 i
Si10 1.0000000000 0.2500000000 0.5652000000 0.1832000000  Biso 1.0 Si  8 i
B11  1.0000000000 0.0626000000 0.0626000000 0.4831000000  Biso 1.0 B   8 j
Ni12 1.0000000000 0.1333000000 0.1333000000 0.2513000000  Biso 1.0 Ni  8 j
Ni13 1.0000000000 0.1391000000 0.1391000000 0.7023000000  Biso 1.0 Ni  8 j
Ni14 1.0000000000 0.0766000000 0.5909000000 0.3321000000  Biso 1.0 Ni 16 k
