# 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:  PdSe6Ta2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C2_mC18_12_a_3i_i-004

# Last updated on 2024/08/01

data_Pd2Se12Ta4
_pd_phase_name Pd2Se12Ta4
_cell_length_a  18.9602326695
_cell_length_b  3.3750000000
_cell_length_c  12.1960003520
_cell_angle_alpha  90.0000000000
_cell_angle_beta  149.7718927360
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
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  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-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
Pd1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pd 2 a
Se2 1.0000000000 0.2328000000 0.0000000000 0.2269100000  Biso 1.0 Se 4 i
Se3 1.0000000000 0.1189400000 0.0000000000 0.7774200000  Biso 1.0 Se 4 i
Se4 1.0000000000 0.0933000000 -0.0000000000 0.3118100000  Biso 1.0 Se 4 i
Ta5 1.0000000000 0.3902300000 0.0000000000 0.0702200000  Biso 1.0 Ta 4 i
