# 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:  Mo8O23

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B23_mP62_13_4g_a11g-001

# Last updated on 2024/08/01

data_Mo16O46
_pd_phase_name Mo16O46
_cell_length_a  13.3840000000
_cell_length_b  4.0616000000
_cell_length_c  16.8830000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.2700000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/c'
_symmetry_Int_Tables_Number  13
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
  4  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
O5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 2 a
Mo1 1.0000000000 0.9360300000 0.0858000000 0.5834500000  Biso 1.0 Mo 4 g
Mo2 1.0000000000 0.8148600000 0.9131000000 0.7543200000  Biso 1.0 Mo 4 g
Mo3 1.0000000000 0.6849900000 0.0900000000 0.9209700000  Biso 1.0 Mo 4 g
Mo4 1.0000000000 0.5534100000 0.9079000000 0.5979600000  Biso 1.0 Mo 4 g
O10 1.0000000000 0.9355000000 0.9943000000 0.8357000000  Biso 1.0 O 4 g
O11 1.0000000000 0.8707000000 0.9930000000 0.6697000000  Biso 1.0 O 4 g
O12 1.0000000000 0.8011000000 0.9945000000 0.5040000000  Biso 1.0 O 4 g
O13 1.0000000000 0.7388000000 0.0144000000 0.8368000000  Biso 1.0 O 4 g
O14 1.0000000000 0.6739000000 0.9891000000 0.6718000000  Biso 1.0 O 4 g
O15 1.0000000000 0.5887000000 0.0015000000 0.9955000000  Biso 1.0 O 4 g
O16 1.0000000000 0.5430000000 0.9908000000 0.8468000000  Biso 1.0 O 4 g
O6 1.0000000000 0.9342000000 0.4988000000 0.5836000000  Biso 1.0 O 4 g
O7 1.0000000000 0.8089000000 0.4971000000 0.7542000000  Biso 1.0 O 4 g
O8 1.0000000000 0.6809000000 0.5069000000 0.9230000000  Biso 1.0 O 4 g
O9 1.0000000000 0.5531000000 0.4918000000 0.5926000000  Biso 1.0 O 4 g
