# 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:  SiTa4Te4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C4_oP36_55_e_2g2h_2g2h-001

# Last updated on 2024/08/01

data_Si4Ta16Te16
_pd_phase_name Si4Ta16Te16
_cell_length_a  10.5360000000
_cell_length_b  18.2750000000
_cell_length_c  4.7990000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z
  8  -x+1/2,y+1/2,z
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
Si1 1.0000000000 0.0000000000 0.0000000000 0.2451000000  Biso 1.0 Si 4 e
Ta2 1.0000000000 0.1935000000 0.0587000000 0.0000000000  Biso 1.0 Ta 4 g
Ta3 1.0000000000 0.8988000000 0.1108000000 0.0000000000  Biso 1.0 Ta 4 g
Te6 1.0000000000 0.3578000000 0.9350000000 0.0000000000  Biso 1.0 Te 4 g
Te7 1.0000000000 0.1105000000 0.2064000000 0.0000000000  Biso 1.0 Te 4 g
Ta4 1.0000000000 0.0655000000 0.1195000000 0.5000000000  Biso 1.0 Ta 4 h
Ta5 1.0000000000 0.2086000000 0.9631000000 0.5000000000  Biso 1.0 Ta 4 h
Te8 1.0000000000 0.8275000000 0.1906000000 0.5000000000  Biso 1.0 Te 4 h
Te9 1.0000000000 0.3345000000 0.1004000000 0.5000000000  Biso 1.0 Te 4 h
