# 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:  CuNa2O7P2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C7D2_mC48_15_a_f_e3f_f-001

# Last updated on 2024/08/01

data_Cu4Na8O28P8
_pd_phase_name Cu4Na8O28P8
_cell_length_a  14.7280000000
_cell_length_b  5.6980000000
_cell_length_c  8.0670000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  115.1500000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 4 a
O3 1.0000000000 -0.0000000000 0.5175000000 0.2500000000  Biso 1.0 O 4 e
Na2 1.0000000000 0.7706800000 0.1399000000 0.2009000000  Biso 1.0 Na 8 f
O4 1.0000000000 0.6017000000 0.7135000000 0.0077000000  Biso 1.0 O 8 f
O5 1.0000000000 0.6878000000 0.0160000000 0.8983000000  Biso 1.0 O 8 f
O6 1.0000000000 0.6072000000 0.6677000000 0.7006000000  Biso 1.0 O 8 f
P7 1.0000000000 0.6047800000 0.8411400000 0.8442500000  Biso 1.0 P 8 f
