# 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:  CHNaO3 nacolite G012

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD3_mP24_14_e_e_e_3e-001

# Last updated on 2024/08/01

data_CHNaO3
_pd_phase_name CHNaO3
_cell_length_a  7.4893559018
_cell_length_b  9.7100000000
_cell_length_c  8.4863775339
_cell_angle_alpha  90.0000000000
_cell_angle_beta  155.6299122396
_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
C1  1.0000000000 0.3634000000 0.2370000000 0.2866000000  Biso 1.0 C  4 e
H2  1.0000000000 0.3874500000 0.2539000000 0.5647500000  Biso 1.0 H  4 e
Na3 1.0000000000 0.9984000000 0.0047000000 0.7129000000  Biso 1.0 Na 4 e
O4  1.0000000000 0.3314000000 0.3668000000 0.2605000000  Biso 1.0 O  4 e
O5  1.0000000000 0.3991000000 0.1629000000 0.1937000000  Biso 1.0 O  4 e
O6  1.0000000000 0.3758000000 0.1707000000 0.4358000000  Biso 1.0 O  4 e
