# 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:  K2PdSe10

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC10_oI104_24_2d_2a_10d-001

# Last updated on 2024/07/29

data_A2BC10_oI104_24_2d_2a_10d-001
_pd_phase_name A2BC10_oI104_24_2d_2a_10d-001
_cell_length_a  12.8850000000
_cell_length_b  15.9220000000
_cell_length_c  15.8720000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  x+1/2,y+1/2,z+1/2
  6  -x,-y+1/2,z
  7  -x+1/2,y,-z
  8  x,-y,-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
Pd3  1.0000000000 0.3758600000 0.0000000000 0.2500000000  Biso 1.0 Pd 4 a
Pd4  1.0000000000 0.8755100000 0.0000000000 0.2500000000  Biso 1.0 Pd 4 a
K1   1.0000000000 0.3804000000 0.0981000000 0.6555000000  Biso 1.0 K  8 d
K2   1.0000000000 0.6202000000 0.9090000000 0.3467000000  Biso 1.0 K  8 d
Se5  1.0000000000 0.1213100000 0.1431700000 0.8095100000  Biso 1.0 Se 8 d
Se6  1.0000000000 0.0895000000 0.2379100000 0.7009900000  Biso 1.0 Se 8 d
Se7  1.0000000000 0.1277100000 0.0590900000 0.6067700000  Biso 1.0 Se 8 d
Se8  1.0000000000 0.1587400000 0.9514200000 0.5115300000  Biso 1.0 Se 8 d
Se9  1.0000000000 0.8805700000 0.8461000000 0.2387400000  Biso 1.0 Se 8 d
Se10 1.0000000000 0.8198200000 0.1939500000 0.3931300000  Biso 1.0 Se 8 d
Se11 1.0000000000 0.9627100000 0.1822400000 0.4858300000  Biso 1.0 Se 8 d
Se12 1.0000000000 0.8711900000 0.0092600000 0.0953800000  Biso 1.0 Se 8 d
Se13 1.0000000000 0.4319700000 0.6437500000 0.5543400000  Biso 1.0 Se 8 d
Se14 1.0000000000 0.7887800000 0.7636400000 0.4321600000  Biso 1.0 Se 8 d
