# 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:  C8H4K4MoN8O2 F21

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B4C4DE8F2_oP108_62_4c2d_2d_2cd_c_4c2d_d-001

# Last updated on 2024/08/01

data_C8H4K4MoN8O
_pd_phase_name C8H4K4MoN8O
_cell_length_a  16.6959000000
_cell_length_b  11.6090000000
_cell_length_c  8.6796000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
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
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-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
C1   1.0000000000 0.0619000000 0.2500000000 0.3937000000  Biso 1.0 C  4 c
C2   1.0000000000 0.1418000000 0.2500000000 0.8446000000  Biso 1.0 C  4 c
C3   1.0000000000 0.2168000000 0.2500000000 0.3978000000  Biso 1.0 C  4 c
C4   1.0000000000 0.2602000000 0.2500000000 0.6753000000  Biso 1.0 C  4 c
K10  1.0000000000 0.4625200000 0.2500000000 0.5224900000  Biso 1.0 I  4 c
K9   1.0000000000 0.3653500000 0.2500000000 0.0250000000  Biso 1.0 I  4 c
Mo12 1.0000000000 0.1375000000 0.2500000000 0.5964300000  Biso 1.0 Mo 4 c
N13  1.0000000000 0.0210000000 0.2500000000 0.2866000000  Biso 1.0 N  4 c
N14  1.0000000000 0.2614000000 0.2500000000 0.2957000000  Biso 1.0 N  4 c
N15  1.0000000000 0.3260000000 0.2500000000 0.7133000000  Biso 1.0 N  4 c
N16  1.0000000000 0.6401000000 0.2500000000 0.5221000000  Biso 1.0 N  4 c
C5   1.0000000000 0.0391000000 0.1388000000 0.6648000000  Biso 1.0 C  8 d
C6   1.0000000000 0.1731000000 0.0725000000 0.5689000000  Biso 1.0 C  8 d
H7   1.0000000000 0.3490000000 0.0800000000 0.3670000000  Biso 1.0 H  8 d
H8   1.0000000000 0.4120000000 0.0170000000 0.3470000000  Biso 1.0 H  8 d
K11  1.0000000000 0.1483500000 0.0475600000 0.1878800000  Biso 1.0 I  8 d
N17  1.0000000000 0.0123000000 0.5809000000 0.2893000000  Biso 1.0 N  8 d
N18  1.0000000000 0.3068000000 0.0216000000 0.0500000000  Biso 1.0 N  8 d
O19  1.0000000000 0.3888000000 0.0593000000 0.4090000000  Biso 1.0 O  8 d
