# 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:  BFe14Nd2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB14C2_tP68_136_f_ce2j2k_fg-001

# Last updated on 2024/08/01

data_B4Fe56Nd8
_pd_phase_name B4Fe56Nd8
_cell_length_a  8.7920000000
_cell_length_b  8.7920000000
_cell_length_c  12.1900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/mnm'
_symmetry_Int_Tables_Number  136
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z+1/2
  4  y+1/2,-x+1/2,z+1/2
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  x+1/2,-y+1/2,z+1/2
  14  -x+1/2,y+1/2,z+1/2
  15  -y,-x,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
Fe2 1.0000000000 -0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Fe 4 c
Fe3 1.0000000000 -0.0000000000 -0.0000000000 0.1160000000  Biso 1.0 Fe 4 e
B1 1.0000000000 0.1240000000 0.1240000000 0.0000000000  Biso 1.0 B 4 f
Nd8 1.0000000000 0.3572000000 0.3572000000 0.0000000000  Biso 1.0 Nd 4 f
Nd9 1.0000000000 0.7698000000 0.2302000000 0.0000000000  Biso 1.0 Nd 4 g
Fe4 1.0000000000 0.0978000000 0.0978000000 0.2942000000  Biso 1.0 Fe 8 j
Fe5 1.0000000000 0.3184000000 0.3184000000 0.2550000000  Biso 1.0 Fe 8 j
Fe6 1.0000000000 0.5670000000 0.2245000000 0.3735000000  Biso 1.0 Fe 16 k
Fe7 1.0000000000 0.1397000000 0.5370000000 0.1759000000  Biso 1.0 Fe 16 k
