# 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:  Br3CH6NPb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B12C144D12E_cP172_221_c_i_2k2n_i_b-001

# Last updated on 2025/06/26

data_Br3C12H144N12Pb1
_pd_phase_name Br3C12H144N12Pb1
_cell_length_a  5.9259000000
_cell_length_b  5.9259000000
_cell_length_c  5.9259000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pm-3m'
_symmetry_Int_Tables_Number  221
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  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y,x,-z
  14  -y,-x,-z
  15  y,-x,z
  16  -y,x,z
  17  x,z,-y
  18  -x,z,y
  19  -x,-z,-y
  20  x,-z,y
  21  z,y,-x
  22  z,-y,x
  23  -z,y,x
  24  -z,-y,-x
  25  -x,-y,-z
  26  x,y,-z
  27  x,-y,z
  28  -x,y,z
  29  -z,-x,-y
  30  -z,x,y
  31  z,x,-y
  32  z,-x,y
  33  -y,-z,-x
  34  y,-z,x
  35  -y,z,x
  36  y,z,-x
  37  -y,-x,z
  38  y,x,z
  39  -y,x,-z
  40  y,-x,-z
  41  -x,-z,y
  42  x,-z,-y
  43  x,z,y
  44  -x,z,-y
  45  -z,-y,x
  46  -z,y,-x
  47  z,-y,-x
  48  z,y,x
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
Pb8 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Pb 1 b
Br1 1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Br 3 c
C2  1.0000000000 0.0000000000 0.9416000000 0.9416000000  Biso 1.0 C 12 i
N7  1.0000000000 0.0000000000 0.1084000000 0.1084000000  Biso 1.0 N 12 i
H3  1.0000000000 0.0000000000 0.0570000000 0.2390000000  Biso 1.0 H 24 k
H4  1.0000000000 0.0000000000 0.0270000000 0.7780000000  Biso 1.0 H 24 k
H5  1.0000000000 0.1480000000 0.2110000000 0.0840000000  Biso 1.0 H 48 n
H6  1.0000000000 0.8520000000 0.8350000000 0.9540000000  Biso 1.0 H 48 n
