# 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:  Br3(CH3)(NH3)Pb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B3C3D2_cI56_204_g_d_e_c-001

# Last updated on 2024/08/01

data_Br24C12N12Pb8
_pd_phase_name Br24C12N12Pb8
_cell_length_a  11.5000000000
_cell_length_b  11.5000000000
_cell_length_c  11.5000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Im-3'
_symmetry_Int_Tables_Number  204
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  -x,-y,-z
  14  x,y,-z
  15  x,-y,z
  16  -x,y,z
  17  -z,-x,-y
  18  -z,x,y
  19  z,x,-y
  20  z,-x,y
  21  -y,-z,-x
  22  y,-z,x
  23  -y,z,x
  24  y,z,-x
  25  x+1/2,y+1/2,z+1/2
  26  -x+1/2,-y+1/2,z+1/2
  27  -x+1/2,y+1/2,-z+1/2
  28  x+1/2,-y+1/2,-z+1/2
  29  z+1/2,x+1/2,y+1/2
  30  z+1/2,-x+1/2,-y+1/2
  31  -z+1/2,-x+1/2,y+1/2
  32  -z+1/2,x+1/2,-y+1/2
  33  y+1/2,z+1/2,x+1/2
  34  -y+1/2,z+1/2,-x+1/2
  35  y+1/2,-z+1/2,-x+1/2
  36  -y+1/2,-z+1/2,x+1/2
  37  -x+1/2,-y+1/2,-z+1/2
  38  x+1/2,y+1/2,-z+1/2
  39  x+1/2,-y+1/2,z+1/2
  40  -x+1/2,y+1/2,z+1/2
  41  -z+1/2,-x+1/2,-y+1/2
  42  -z+1/2,x+1/2,y+1/2
  43  z+1/2,x+1/2,-y+1/2
  44  z+1/2,-x+1/2,y+1/2
  45  -y+1/2,-z+1/2,-x+1/2
  46  y+1/2,-z+1/2,x+1/2
  47  -y+1/2,z+1/2,x+1/2
  48  y+1/2,z+1/2,-x+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
Pb4 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Pb 8 c
C2 1.0000000000 0.0850000000 0.0000000000 0.0000000000  Biso 1.0 C 12 d
N3 1.0000000000 0.4400000000 0.0000000000 0.5000000000  Biso 1.0 N 12 e
Br1 1.0000000000 0.0000000000 0.2791000000 0.7838000000  Biso 1.0 Br 24 g
