# 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:  As2Ba

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mP18_7_6a_3a-001

# Last updated on 2024/08/01

data_As12Ba6
_pd_phase_name As12Ba6
_cell_length_a  6.5499839723
_cell_length_b  12.5319693346
_cell_length_c  8.0379803312
_cell_angle_alpha  90.0000000000
_cell_angle_beta  127.7500000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pc'
_symmetry_Int_Tables_Number  7
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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
As1 1.0000000000 0.6753000000 0.4828000000 0.3393000000  Biso 1.0 As 2 a
As2 1.0000000000 0.4711000000 0.6498000000 0.3067000000  Biso 1.0 As 2 a
As3 1.0000000000 0.4174000000 0.3433000000 0.0893000000  Biso 1.0 As 2 a
As4 1.0000000000 0.2883000000 0.1551000000 0.3432000000  Biso 1.0 As 2 a
As5 1.0000000000 0.1472000000 0.1112000000 0.5582000000  Biso 1.0 As 2 a
As6 1.0000000000 0.0000000000 0.0746000000 0.0000000000  Biso 1.0 As 2 a
Ba7 1.0000000000 0.5693000000 0.0785200000 0.0933000000  Biso 1.0 Ba 2 a
Ba8 1.0000000000 0.1184000000 0.4156700000 0.2938000000  Biso 1.0 Ba 2 a
Ba9 1.0000000000 0.8473000000 0.2715500000 0.6656000000  Biso 1.0 Ba 2 a
