# 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:  CaH22O23P2U2 autunite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB22C23D2E2_oP200_62_c_11d_3c10d_d_d-001

# Last updated on 2024/08/02

data_Ca4H88O92P8U8
_pd_phase_name Ca4H88O92P8U8
_cell_length_a  14.0135000000
_cell_length_b  20.7120000000
_cell_length_c  6.9959000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,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
Ca1 1.0000000000 0.6251000000 0.2500000000 0.9501000000  Biso 1.0 Ca 4 c
O13 1.0000000000 0.7409000000 0.2500000000 0.2149000000  Biso 1.0 O 4 c
O14 1.0000000000 0.4998000000 0.2500000000 0.2167000000  Biso 1.0 O 4 c
O15 1.0000000000 0.6263000000 0.2500000000 0.5757000000  Biso 1.0 O 4 c
H10 1.0000000000 0.8972000000 0.1550000000 0.4730000000  Biso 1.0 H 8 d
H11 1.0000000000 0.5680000000 0.8819000000 0.5750000000  Biso 1.0 H 8 d
H12 1.0000000000 0.6483000000 0.8360000000 0.5220000000  Biso 1.0 H 8 d
H2 1.0000000000 0.2260000000 0.7830000000 0.7220000000  Biso 1.0 H 8 d
H3 1.0000000000 0.6970000000 0.1330000000 0.9120000000  Biso 1.0 H 8 d
H4 1.0000000000 0.7210000000 0.1540000000 0.7150000000  Biso 1.0 H 8 d
H5 1.0000000000 0.5330000000 0.1191000000 0.8350000000  Biso 1.0 H 8 d
H6 1.0000000000 0.5080000000 0.1650000000 0.7010000000  Biso 1.0 H 8 d
H7 1.0000000000 0.5370000000 0.7851000000 0.7330000000  Biso 1.0 H 8 d
H8 1.0000000000 0.6300000000 0.2056000000 0.5440000000  Biso 1.0 H 8 d
H9 1.0000000000 0.7720000000 0.1740000000 0.5580000000  Biso 1.0 H 8 d
O16 1.0000000000 0.6235000000 0.9551000000 0.2482000000  Biso 1.0 O 8 d
O17 1.0000000000 0.6250000000 0.1278000000 0.2472000000  Biso 1.0 O 8 d
O18 1.0000000000 0.6252000000 0.0440000000 0.5733000000  Biso 1.0 O 8 d
O19 1.0000000000 0.5373000000 0.9560000000 0.7451000000  Biso 1.0 O 8 d
O20 1.0000000000 0.7118000000 0.9557000000 0.7553000000  Biso 1.0 O 8 d
O21 1.0000000000 0.6206000000 0.0452000000 0.9226000000  Biso 1.0 O 8 d
O22 1.0000000000 0.7368000000 0.1647000000 0.8510000000  Biso 1.0 O 8 d
O23 1.0000000000 0.5126000000 0.1645000000 0.8438000000  Biso 1.0 O 8 d
O24 1.0000000000 0.8257000000 0.1614000000 0.4745000000  Biso 1.0 O 8 d
O25 1.0000000000 0.5759000000 0.8379000000 0.5243000000  Biso 1.0 O 8 d
P26 1.0000000000 0.6245000000 0.0003000000 0.7478000000  Biso 1.0 P 8 d
U27 1.0000000000 0.6250000000 0.0412000000 0.2498000000  Biso 1.0 U 8 d
