# 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:  C17H17FeO4Pt

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A17BC17D4E_tP320_89_17p_p_17p_4p_il-001

# Last updated on 2024/07/29

data_A17BC17D4E_tP320_89_17p_p_17p_4p_il-001
_pd_phase_name A17BC17D4E_tP320_89_17p_p_17p_4p_il-001
_cell_length_a  16.2503000000
_cell_length_b  16.2503000000
_cell_length_c  13.3814000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P422'
_symmetry_Int_Tables_Number  89
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,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-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
Pt1 1.0000000000 0.0000000000 0.5000000000 0.1322800000  Biso 1.0 Pt 4 i
Pt2 1.0000000000 0.6096200000 0.0000000000 0.0000000000  Biso 1.0 Pt 4 l
C3  1.0000000000 0.6709000000 0.9850000000 0.7893000000  Biso 1.0 C 8 p
C4  1.0000000000 0.7334000000 0.9627000000 0.7103000000  Biso 1.0 C 8 p
C5  1.0000000000 0.7146000000 0.9383000000 0.6125000000  Biso 1.0 C 8 p
C6  1.0000000000 0.7885000000 0.9160000000 0.5631000000  Biso 1.0 C 8 p
C7  1.0000000000 0.8540000000 0.9242000000 0.6323000000  Biso 1.0 C 8 p
C8  1.0000000000 0.8206000000 0.9579000000 0.7209000000  Biso 1.0 C 8 p
C9  1.0000000000 0.7340000000 0.7260000000 0.6610000000  Biso 1.0 C 8 p
C10 1.0000000000 0.8111000000 0.7275000000 0.6960000000  Biso 1.0 C 8 p
C11 1.0000000000 0.8148000000 0.7616000000 0.7940000000  Biso 1.0 C 8 p
C12 1.0000000000 0.7360000000 0.7870000000 0.8180000000  Biso 1.0 C 8 p
C13 1.0000000000 0.6790000000 0.7650000000 0.7330000000  Biso 1.0 C 8 p
C14 1.0000000000 0.4304000000 0.8435000000 0.9160000000  Biso 1.0 C 8 p
C15 1.0000000000 0.4220000000 0.7512000000 0.9030000000  Biso 1.0 C 8 p
C16 1.0000000000 0.4960000000 0.8780000000 0.5490000000  Biso 1.0 C 8 p
C17 1.0000000000 0.4900000000 0.8090000000 0.5930000000  Biso 1.0 C 8 p
C18 1.0000000000 0.4970000000 0.7380000000 0.5580000000  Biso 1.0 C 8 p
C19 1.0000000000 0.4940000000 0.6650000000 0.6000000000  Biso 1.0 C 8 p
Fe20 1.0000000000 0.7676000000 0.8463000000 0.6943000000  Biso 1.0 Fe 8 p
H21 1.0000000000 0.6582000000 0.9367000000 0.5824000000  Biso 1.0 H 8 p
H22 1.0000000000 0.7929000000 0.8936000000 0.4933000000  Biso 1.0 H 8 p
H23 1.0000000000 0.9132000000 0.9112000000 0.6196000000  Biso 1.0 H 8 p
H24 1.0000000000 0.8525000000 0.9732000000 0.7823000000  Biso 1.0 H 8 p
H25 1.0000000000 0.7171000000 0.7059000000 0.5930000000  Biso 1.0 H 8 p
H26 1.0000000000 0.8602000000 0.7082000000 0.6577000000  Biso 1.0 H 8 p
H27 1.0000000000 0.8651000000 0.7683000000 0.8368000000  Biso 1.0 H 8 p
H28 1.0000000000 0.7185000000 0.8129000000 0.8825000000  Biso 1.0 H 8 p
H29 1.0000000000 0.6177000000 0.7715000000 0.7290000000  Biso 1.0 H 8 p
H30 1.0000000000 0.3652000000 0.7378000000 0.8843000000  Biso 1.0 H 8 p
H31 1.0000000000 0.4361000000 0.7235000000 0.9658000000  Biso 1.0 H 8 p
H32 1.0000000000 0.4594000000 0.7327000000 0.8496000000  Biso 1.0 H 8 p
H33 1.0000000000 0.4950000000 0.9277000000 0.5858000000  Biso 1.0 H 8 p
H34 1.0000000000 0.4795000000 0.8119000000 0.6630000000  Biso 1.0 H 8 p
H35 1.0000000000 0.4412000000 0.6594000000 0.6354000000  Biso 1.0 H 8 p
H36 1.0000000000 0.5391000000 0.6601000000 0.6480000000  Biso 1.0 H 8 p
H37 1.0000000000 0.4985000000 0.6225000000 0.5487000000  Biso 1.0 H 8 p
O38 1.0000000000 0.6965000000 0.9869000000 0.8803000000  Biso 1.0 O 8 p
O39 1.0000000000 0.5960000000 0.9889000000 0.7614000000  Biso 1.0 O 8 p
O40 1.0000000000 0.6143000000 0.8750000000 0.0177000000  Biso 1.0 O 8 p
O41 1.0000000000 0.4854000000 0.8768000000 0.8623000000  Biso 1.0 O 8 p
