# 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/A3B4C36D4E_oI192_74_ef_hi_2h8j_hi_c-001

# Last updated on 2024/08/02

data_Br12C16H144N16Pb4
_pd_phase_name Br12C16H144N16Pb4
_cell_length_a  11.6920000000
_cell_length_b  8.4450000000
_cell_length_c  8.2230000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Imma'
_symmetry_Int_Tables_Number  74
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z
  3  -x,y+1/2,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z
  7  x,-y+1/2,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -x+1/2,y+1/2,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
Pb17 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Pb 4 c
Br1 1.0000000000 0.0000000000 0.2500000000 0.2050000000  Biso 1.0 Br 4 e
Br2 1.0000000000 0.7252000000 0.0000000000 0.0000000000  Biso 1.0 Br 8 f
C3 1.0000000000 0.0000000000 0.1359000000 0.7194900000  Biso 1.0 C 8 h
H5 1.0000000000 0.0000000000 0.3252000000 0.8664800000  Biso 1.0 H 8 h
H6 1.0000000000 0.0000000000 0.1169000000 0.6030200000  Biso 1.0 H 8 h
N15 1.0000000000 0.0000000000 0.3062000000 0.7500000000  Biso 1.0 N 8 h
C4 1.0000000000 0.0687300000 0.2500000000 0.7500000000  Biso 1.0 C 8 i
N16 1.0000000000 0.9438600000 0.2500000000 0.7500000000  Biso 1.0 N 8 i
H10 1.0000000000 0.4163100000 0.8546500000 0.2211700000  Biso 1.0 H 16 j
H11 1.0000000000 0.5962900000 0.6453500000 0.2788300000  Biso 1.0 H 16 j
H12 1.0000000000 0.5962900000 0.7780400000 0.1424000000  Biso 1.0 H 16 j
H13 1.0000000000 0.5677700000 0.8531000000 0.2018600000  Biso 1.0 H 16 j
H14 1.0000000000 0.4322300000 0.5890100000 0.2676300000  Biso 1.0 H 16 j
H7 1.0000000000 0.4163100000 0.6733900000 0.1712300000  Biso 1.0 H 16 j
H8 1.0000000000 0.5962900000 0.8266000000 0.3287700000  Biso 1.0 H 16 j
H9 1.0000000000 0.4163100000 0.7219600000 0.3576000000  Biso 1.0 H 16 j
