# 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:  Cl2Ni5O12Te4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C12D4_mC92_15_f_e2f_6f_2f-001

# Last updated on 2024/08/01

data_Cl8Ni20O48Te16
_pd_phase_name Cl8Ni20O48Te16
_cell_length_a  26.6302020529
_cell_length_b  5.2457000000
_cell_length_c  16.7350378401
_cell_angle_alpha  90.0000000000
_cell_angle_beta  144.2386994661
_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
Ni2 1.0000000000 -0.0000000000 0.9925000000 0.2500000000  Biso 1.0 Ni 4 e
Cl1 1.0000000000 0.6058000000 0.4415000000 0.6179000000  Biso 1.0 Cl 8 f
Ni3 1.0000000000 0.1324000000 0.0342000000 0.7913000000  Biso 1.0 Ni 8 f
Ni4 1.0000000000 0.1382000000 0.4691000000 0.8977000000  Biso 1.0 Ni 8 f
O10 1.0000000000 0.6729000000 0.8969000000 0.8264000000  Biso 1.0 O 8 f
O5 1.0000000000 0.0543000000 0.7577000000 0.7390000000  Biso 1.0 O 8 f
O6 1.0000000000 0.1154000000 0.5877000000 0.9814000000  Biso 1.0 O 8 f
O7 1.0000000000 0.7483000000 0.3704000000 0.9264000000  Biso 1.0 O 8 f
O8 1.0000000000 0.0283000000 0.2599000000 0.7014000000  Biso 1.0 O 8 f
O9 1.0000000000 0.1482000000 0.0833000000 0.9392000000  Biso 1.0 O 8 f
Te11 1.0000000000 0.7389000000 0.4329000000 0.1155000000  Biso 1.0 Te 8 f
Te12 1.0000000000 0.9818000000 0.5379000000 0.5839000000  Biso 1.0 Te 8 f
