# 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/A3BC6DE_oP48_62_cd_c_2c2d_c_a-001

# Last updated on 2024/08/01

data_Br12C4H24N4Pb4
_pd_phase_name Br12C4H24N4Pb4
_cell_length_a  7.9335000000
_cell_length_b  11.8301000000
_cell_length_c  8.5743000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -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
Pb9 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pb 4 a
Br1 1.0000000000 0.9689000000 0.2500000000 0.9839000000  Biso 1.0 Br 4 c
C3 1.0000000000 0.4810000000 0.2500000000 0.9336000000  Biso 1.0 C 4 c
H4 1.0000000000 0.6820000000 0.2500000000 0.0960000000  Biso 1.0 H 4 c
H5 1.0000000000 0.3480000000 0.2500000000 0.9310000000  Biso 1.0 H 4 c
N8 1.0000000000 0.5500000000 0.2500000000 0.0971000000  Biso 1.0 N 4 c
Br2 1.0000000000 0.2981000000 0.0277000000 0.2106000000  Biso 1.0 Br 8 d
H6 1.0000000000 0.5120000000 0.1795000000 0.1520000000  Biso 1.0 H 8 d
H7 1.0000000000 0.5230000000 0.1795000000 0.8780000000  Biso 1.0 H 8 d
