# 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:  AlAsO4 alarsite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4_hP18_152_a_b_2c-001

# Last updated on 2024/08/01

data_AlAs3O4
_pd_phase_name AlAsO4
_cell_length_a  5.0280000000
_cell_length_b  5.0280000000
_cell_length_c  11.2280000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3_{1}21'
_symmetry_Int_Tables_Number  152
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+1/3
  3  -x+y,-x,z+2/3
  4  y,x,-z
  5  x-y,-y,-z+2/3
  6  -x,-x+y,-z+1/3
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
Al1 1.0000000000 0.4586000000 0.0000000000 0.3333333333  Biso 1.0 Al 3 a
As2 1.0000000000 0.4574000000 0.0000000000 0.8333333333  Biso 1.0 As 3 b
O3  1.0000000000 0.4072000000 0.2968000000 0.3861033333  Biso 1.0 O  6 c
O4  1.0000000000 0.4040000000 0.2837000000 0.8804033333  Biso 1.0 O  6 c
