# 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:  NaSi

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_mC32_15_2f_2f-001

# Last updated on 2024/08/01

data_Na16Si16
_pd_phase_name Na16Si16
_cell_length_a  19.6030134166
_cell_length_b  6.5500000000
_cell_length_c  11.8930533298
_cell_angle_alpha  90.0000000000
_cell_angle_beta  149.2516761273
_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
Na1 1.0000000000 0.7430000000 0.4120000000 0.3440000000  Biso 1.0 Na 8 f
Na2 1.0000000000 0.9270000000 0.6500000000 0.8090000000  Biso 1.0 Na 8 f
Si3 1.0000000000 0.8760000000 0.9600000000 0.5660000000  Biso 1.0 Si 8 f
Si4 1.0000000000 0.9900000000 0.2130000000 0.8370000000  Biso 1.0 Si 8 f
