# 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:  CH3NH3PbBr3 (Pmn2_1) Phase III

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3BC12DE_oP144_31_4a4b_4a_24b_4a_2b-001

# Last updated on 2024/08/09

data_CH3NH3PbBr3
_pd_phase_name CH3NH3PbBr3
_cell_length_a  11.5150000000
_cell_length_b  15.4960000000
_cell_length_c  8.1831000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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+1/2,-y,z+1/2
  4  -x,y,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
Br1  1.0000000000 0.0000000000 0.3872000000 0.1740000000  Biso 1.0 Br 2 a
Br2  1.0000000000 0.0000000000 0.6690000000 0.6310000000  Biso 1.0 Br 2 a
Br3  1.0000000000 0.0000000000 0.8376000000 0.2470000000  Biso 1.0 Br 2 a
Br4  1.0000000000 0.0000000000 0.1144000000 0.6896000000  Biso 1.0 Br 2 a
C5   1.0000000000 0.0000000000 0.8870000000 0.8340000000  Biso 1.0 C 2 a
C6   1.0000000000 0.0000000000 0.3510000000 0.5690000000  Biso 1.0 C 2 a
C7   1.0000000000 0.0000000000 0.1620000000 0.1010000000  Biso 1.0 C 2 a
C8   1.0000000000 0.0000000000 0.6400000000 0.0400000000  Biso 1.0 C 2 a
N9   1.0000000000 0.0000000000 0.8840000000 0.6560000000  Biso 1.0 N 2 a
N10  1.0000000000 0.0000000000 0.4340000000 0.6960000000  Biso 1.0 N 2 a
N11  1.0000000000 0.0000000000 0.1020000000 0.2300000000  Biso 1.0 N 2 a
N12  1.0000000000 0.0000000000 0.6110000000 0.2000000000  Biso 1.0 N 2 a
Br13 1.0000000000 0.7340000000 0.5284000000 0.9622000000  Biso 1.0 Br 4 b
Br14 1.0000000000 0.7188000000 0.7128000000 0.3467000000  Biso 1.0 Br 4 b
Br15 1.0000000000 0.7209000000 0.7816000000 0.8669000000  Biso 1.0 Br 4 b
Br16 1.0000000000 0.7484000000 0.9563000000 0.4989000000  Biso 1.0 Br 4 b
H17  1.0000000000 0.4581700000 0.1605800000 0.1224100000  Biso 1.0 H 4 b
H18  1.0000000000 0.4692500000 0.0671800000 0.1177300000  Biso 1.0 H 4 b
H19  1.0000000000 0.5725900000 0.1210100000 0.1204300000  Biso 1.0 H 4 b
H20  1.0000000000 0.4636600000 0.1645000000 0.3758300000  Biso 1.0 H 4 b
H21  1.0000000000 0.5785300000 0.1102100000 0.3731100000  Biso 1.0 H 4 b
H22  1.0000000000 0.4578100000 0.0634600000 0.3707700000  Biso 1.0 H 4 b
H23  1.0000000000 0.4344800000 0.5656200000 0.2540400000  Biso 1.0 H 4 b
H24  1.0000000000 0.5603800000 0.5697900000 0.2637900000  Biso 1.0 H 4 b
H25  1.0000000000 0.5051500000 0.5167100000 0.1396800000  Biso 1.0 H 4 b
H26  1.0000000000 0.4960400000 0.6278900000 0.9586600000  Biso 1.0 H 4 b
H27  1.0000000000 0.5699600000 0.6813600000 0.0836800000  Biso 1.0 H 4 b
H28  1.0000000000 0.4340000000 0.6845600000 0.0911800000  Biso 1.0 H 4 b
H29  1.0000000000 0.4620100000 0.8759700000 0.8151200000  Biso 1.0 H 4 b
H30  1.0000000000 0.4651400000 0.9465600000 0.6982500000  Biso 1.0 H 4 b
H31  1.0000000000 0.5728500000 0.9097500000 0.7592000000  Biso 1.0 H 4 b
H32  1.0000000000 0.4475400000 0.8574400000 0.5169000000  Biso 1.0 H 4 b
H33  1.0000000000 0.4755400000 0.7829100000 0.6403000000  Biso 1.0 H 4 b
H34  1.0000000000 0.5769200000 0.8337400000 0.5561400000  Biso 1.0 H 4 b
H35  1.0000000000 0.0581500000 0.6360400000 0.2561400000  Biso 1.0 H 4 b
H36  1.0000000000 0.0089600000 0.5541700000 0.2040000000  Biso 1.0 H 4 b
H37  1.0000000000 0.9328900000 0.6251100000 0.2491800000  Biso 1.0 H 4 b
H38  1.0000000000 0.0443600000 0.6011100000 0.9725100000  Biso 1.0 H 4 b
H39  1.0000000000 0.0340100000 0.6967300000 0.0334100000  Biso 1.0 H 4 b
H40  1.0000000000 0.9216300000 0.6426000000 0.9989400000  Biso 1.0 H 4 b
Pb41 1.0000000000 0.7515900000 0.6286000000 0.6651000000  Biso 1.0 Pb 4 b
Pb42 1.0000000000 0.7532000000 0.8735000000 0.1816000000  Biso 1.0 Pb 4 b
