# 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:  NaP3S12Ti2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A13B6C24D4_hP188_184_2a4d_2d_8d_bd-001

# Last updated on 2024/08/02

data_Na52P24S96Ti16
_pd_phase_name Na52P24S96Ti16
_cell_length_a  19.9060000000
_cell_length_b  19.9060000000
_cell_length_c  11.5520000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6cc'
_symmetry_Int_Tables_Number  184
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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 0.0000033333 0.9999966667 0.4100000000  Biso 1.0 Na 2 a
Na2 1.0000000000 0.0000033333 0.9999966667 0.9570000000  Biso 1.0 Na 2 a
Ti17 1.0000000000 0.3333333333 0.6666666667 0.0000000000  Biso 1.0 Ti 4 b
Na3 1.0000000000 0.5500033333 0.0599966667 0.2440000000  Biso 1.0 Na 12 d
Na4 1.0000000000 0.5130033333 0.0209966667 0.2050000000  Biso 1.0 Na 12 d
Na5 1.0000000000 0.0830033333 0.0189966667 0.9160000000  Biso 1.0 Na 12 d
Na6 1.0000000000 0.0880033333 0.0379966667 0.3140000000  Biso 1.0 Na 12 d
P7 1.0000000000 0.6704033333 0.1834966667 0.0098000000  Biso 1.0 P 12 d
P8 1.0000000000 0.7094033333 0.0111966667 0.7562000000  Biso 1.0 P 12 d
S10 1.0000000000 0.5977033333 0.0751966667 0.9498000000  Biso 1.0 S 12 d
S11 1.0000000000 0.7100033333 0.2633966667 0.8797000000  Biso 1.0 S 12 d
S12 1.0000000000 0.7560033333 0.1726966667 0.0898000000  Biso 1.0 S 12 d
S13 1.0000000000 0.7892033333 0.1003966667 0.8499000000  Biso 1.0 S 12 d
S14 1.0000000000 0.6051033333 0.9576966667 0.1514000000  Biso 1.0 S 12 d
S15 1.0000000000 0.6400033333 0.9340966667 0.8787000000  Biso 1.0 S 12 d
S16 1.0000000000 0.7877033333 0.0335966667 0.1395000000  Biso 1.0 S 12 d
S9 1.0000000000 0.6185033333 0.2200966667 0.1237000000  Biso 1.0 S 12 d
Ti18 1.0000000000 0.6993033333 0.0452966667 0.0094000000  Biso 1.0 Ti 12 d
