# 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:  As3Nb4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B4_oC56_63_2c2f_ac3f-001

# Last updated on 2024/08/01

data_As24Nb32
_pd_phase_name As24Nb32
_cell_length_a  3.5160000000
_cell_length_b  14.6600000000
_cell_length_c  18.8300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -x+1/2,y+1/2,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
Nb5 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Nb 4 a
As1 1.0000000000 0.0000000000 0.3075800000 0.2500000000  Biso 1.0 As 4 c
As2 1.0000000000 -0.0000000000 0.5879000000 0.2500000000  Biso 1.0 As 4 c
Nb6 1.0000000000 -0.0000000000 0.9467600000 0.2500000000  Biso 1.0 Nb 4 c
As3 1.0000000000 -0.0000000000 0.0981800000 0.8821500000  Biso 1.0 As 8 f
As4 1.0000000000 -0.0000000000 0.1577400000 0.0772500000  Biso 1.0 As 8 f
Nb7 1.0000000000 -0.0000000000 0.2624100000 0.8382100000  Biso 1.0 Nb 8 f
Nb8 1.0000000000 0.0000000000 0.4661600000 0.8800200000  Biso 1.0 Nb 8 f
Nb9 1.0000000000 -0.0000000000 0.3317700000 0.0284800000  Biso 1.0 Nb 8 f
