# 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:  Pd17Se15 palladseite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A17B15_cP64_215_acg2i_f2i-001

# Last updated on 2024/08/01

data_Pd34Se30
_pd_phase_name Pd34Se30
_cell_length_a  10.6060000000
_cell_length_b  10.6060000000
_cell_length_c  10.6060000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-43m'
_symmetry_Int_Tables_Number  215
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y,x,z
  14  -y,-x,z
  15  y,-x,-z
  16  -y,x,-z
  17  x,z,y
  18  -x,z,-y
  19  -x,-z,y
  20  x,-z,-y
  21  z,y,x
  22  z,-y,-x
  23  -z,y,-x
  24  -z,-y,x
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
Pd1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pd 1 a
Pd2 1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Pd 3 c
Se6 1.0000000000 0.7582000000 0.0000000000 0.0000000000  Biso 1.0 Se 6 f
Pd3 1.0000000000 0.7376000000 0.5000000000 0.5000000000  Biso 1.0 Pd 6 g
Pd4 1.0000000000 0.1500000000 0.1500000000 0.3435000000  Biso 1.0 Pd 12 i
Pd5 1.0000000000 0.8541000000 0.8541000000 0.6439000000  Biso 1.0 Pd 12 i
Se7 1.0000000000 0.7301000000 0.7301000000 0.4990000000  Biso 1.0 Se 12 i
Se8 1.0000000000 0.6680000000 0.6680000000 0.0064000000  Biso 1.0 Se 12 i
