# 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:  Al2Br8Ti

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B8C_oP22_34_c_4c_a-001

# Last updated on 2024/08/01

data_Al4Br16Ti2
_pd_phase_name Al4Br16Ti2
_cell_length_a  6.2740008991
_cell_length_b  12.8010018345
_cell_length_c  8.6760012434
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnn2'
_symmetry_Int_Tables_Number  34
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y+1/2,z+1/2
  4  -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
Ti6 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ti 2 a
Al1 1.0000000000 0.6050000000 0.8135000000 0.4990000000  Biso 1.0 Al 4 c
Br2 1.0000000000 0.7349000000 0.6796000000 0.0090000000  Biso 1.0 Br 4 c
Br3 1.0000000000 0.7430000000 0.9075000000 0.3064000000  Biso 1.0 Br 4 c
Br4 1.0000000000 0.2388000000 0.5935000000 0.2196000000  Biso 1.0 Br 4 c
Br5 1.0000000000 0.7131000000 0.6459000000 0.5130000000  Biso 1.0 Br 4 c
