# 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:  K5Fe4Ag6Te10

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B4C5D10_tI50_79_bc_c_ac_2a2c-001

# Last updated on 2024/07/24

data_A6B4C5D10_tI50_79_bc_c_ac_2a2c-001
_pd_phase_name A6B4C5D10_tI50_79_bc_c_ac_2a2c-001
_cell_length_a  9.7857000000
_cell_length_b  9.7857000000
_cell_length_c  14.9330000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4'
_symmetry_Int_Tables_Number  79
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  -y+1/2,x+1/2,z+1/2
  8  y+1/2,-x+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
K4  1.0000000000 0.0000000000 0.0000000000 0.1472000000  Biso 1.0 K  2 a
Te6 1.0000000000 0.0000000000 0.0000000000 0.7851000000  Biso 1.0 Te 2 a
Te7 1.0000000000 0.0000000000 0.0000000000 0.5183800000  Biso 1.0 Te 2 a
Ag1 1.0000000000 0.0000000000 0.5000000000 0.4170500000  Biso 1.0 Ag 4 b
Ag2 1.0000000000 0.5874000000 0.2987700000 0.4103200000  Biso 1.0 Ag 8 c
Fe3 1.0000000000 0.5978000000 0.8044000000 0.1680000000  Biso 1.0 Fe 8 c
K5  1.0000000000 0.3992500000 0.6946100000 0.9123000000  Biso 1.0 K  8 c
Te8 1.0000000000 0.3030400000 0.8768600000 0.0273600000  Biso 1.0 Te 8 c
Te9 1.0000000000 0.5914800000 0.7886500000 0.7999700000  Biso 1.0 Te 8 c
