# 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:  Ca2O5U

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C_mP32_14_2e_5e_ab-001

# Last updated on 2024/08/01

data_Ca8O20U4
_pd_phase_name Ca8O20U4
_cell_length_a  7.9137000000
_cell_length_b  5.4409000000
_cell_length_c  11.4482000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  108.8030000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+1/2,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
U8 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 U 2 a
U9 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 U 2 b
Ca1 1.0000000000 0.8408000000 0.0621000000 0.6800000000  Biso 1.0 Ca 4 e
Ca2 1.0000000000 0.6538000000 0.9985000000 0.3586000000  Biso 1.0 Ca 4 e
O3 1.0000000000 0.5553000000 0.3202000000 0.6733000000  Biso 1.0 O 4 e
O4 1.0000000000 0.1198000000 0.2831000000 0.6468000000  Biso 1.0 O 4 e
O5 1.0000000000 0.3803000000 0.3043000000 0.9280000000  Biso 1.0 O 4 e
O6 1.0000000000 0.9837000000 0.2610000000 0.8705000000  Biso 1.0 O 4 e
O7 1.0000000000 0.7493000000 0.1873000000 0.0047000000  Biso 1.0 O 4 e
