# 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:  Na2U2O7 (beta)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C2_mC44_12_abh_3i2j_ei-001 

# Last updated on 2025/09/17

data_Na2U2O7
_pd_phase_name Na2U2O7
_cell_length_a  12.9330000000
_cell_length_b  7.8870000000
_cell_length_c  6.9086000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  110.8159999997
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
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
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Na1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Na 2 a
Na2 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Na 2 b
U9  1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 U  4 e
Na3 1.0000000000 0.0000000000 0.2600000000 0.5000000000  Biso 1.0 Na 4 h
O4  1.0000000000 0.7672000000 0.0000000000 0.8854000000  Biso 1.0 O  4 i
O5  1.0000000000 0.0913000000 0.0000000000 0.3626000000  Biso 1.0 O  4 i
O6  1.0000000000 0.6042000000 0.0000000000 0.4437000000  Biso 1.0 O  4 i
U10 1.0000000000 0.7562000000 0.0000000000 0.5407000000  Biso 1.0 U  4 i
O7  1.0000000000 0.2375000000 0.8012000000 0.6898000000  Biso 1.0 O  8 j
O8  1.0000000000 0.5974000000 0.2230000000 0.9039000000  Biso 1.0 O  8 j
