# 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:  C2CuNa2O6 juangodoyite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2D6_mP22_14_e_a_e_3e-001

# Last updated on 2024/08/01

data_C4Cu2Na4O12
_pd_phase_name C4Cu2Na4O12
_cell_length_a  5.6480000000
_cell_length_b  8.1710000000
_cell_length_c  6.1700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  116.2400000000
_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
Cu2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 a
C1 1.0000000000 0.8131700000 0.7366500000 0.1343100000  Biso 1.0 C 4 e
Na3 1.0000000000 0.6431000000 0.4059500000 0.8284000000  Biso 1.0 Na 4 e
O4 1.0000000000 0.7897700000 0.5816800000 0.1746300000  Biso 1.0 O 4 e
O5 1.0000000000 0.0311100000 0.7816900000 0.1306400000  Biso 1.0 O 4 e
O6 1.0000000000 0.6290300000 0.8357900000 0.0964000000  Biso 1.0 O 4 e
