# 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:  MoO5U

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5C_oP28_54_c_cdef_d-001

# Last updated on 2024/08/01

data_Mo4O20U4
_pd_phase_name Mo4O20U4
_cell_length_a  7.3494000000
_cell_length_b  4.1252000000
_cell_length_c  12.7460000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pcca'
_symmetry_Int_Tables_Number  54
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z
  3  -x,y,-z+1/2
  4  x+1/2,-y,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z
  7  x,-y,z+1/2
  8  -x+1/2,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
Mo1 1.0000000000 0.0000000000 0.1069000000 0.2500000000  Biso 1.0 Mo 4 c
O2 1.0000000000 0.0000000000 0.5080000000 0.2500000000  Biso 1.0 O 4 c
O3 1.0000000000 0.2500000000 -0.0000000000 0.2122000000  Biso 1.0 O 4 d
U6 1.0000000000 0.2500000000 -0.0000000000 0.0241700000  Biso 1.0 U 4 d
O4 1.0000000000 0.2500000000 0.5000000000 0.5265000000  Biso 1.0 O 4 e
O5 1.0000000000 0.9561000000 0.0020000000 0.0994000000  Biso 1.0 O 8 f
