# 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:  Mo5O16U

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B16C_oP23_16_su_acjlp2u_d-001

# Last updated on 2024/08/01

data_Mo6O16U1
_pd_phase_name Mo6O16U1
_cell_length_a  9.8850000000
_cell_length_b  7.1672000000
_cell_length_c  4.1332000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P222'
_symmetry_Int_Tables_Number  16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-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
O3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 1 a
O4 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 O 1 c
U10 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 U 1 d
O5 1.0000000000 0.2490000000 0.0000000000 0.5000000000  Biso 1.0 O 2 j
O6 1.0000000000 0.3580000000 0.5000000000 0.5000000000  Biso 1.0 O 2 l
O7 1.0000000000 0.5000000000 0.1890000000 0.5000000000  Biso 1.0 O 2 p
Mo1 1.0000000000 0.0000000000 0.5000000000 0.4100000000  Biso 1.0 Mo 2 s
Mo2 1.0000000000 0.3200000000 0.2460000000 0.4050000000  Biso 1.0 Mo 4 u
O8 1.0000000000 0.1250000000 0.2990000000 0.5100000000  Biso 1.0 O 4 u
O9 1.0000000000 0.3170000000 0.2460000000 0.0060000000  Biso 1.0 O 4 u
