# 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:  K2Mo2NiO8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2CD8_oC104_64_ef_2f_d_4f2g-001

# Last updated on 2024/08/01

data_K16Mo16Ni8O64
_pd_phase_name K16Mo16Ni8O64
_cell_length_a  8.4512500000
_cell_length_b  18.9620000000
_cell_length_c  10.8408000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmce'
_symmetry_Int_Tables_Number  64
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -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
Ni5 1.0000000000 0.1773000000 0.0000000000 0.0000000000  Biso 1.0 Ni 8 d
K1 1.0000000000 0.2500000000 0.2152000000 0.2500000000  Biso 1.0 K 8 e
K2 1.0000000000 0.0000000000 0.3704000000 0.0698000000  Biso 1.0 K 8 f
Mo3 1.0000000000 -0.0000000000 0.0318000000 0.2840000000  Biso 1.0 Mo 8 f
Mo4 1.0000000000 0.0000000000 0.3426000000 0.4670000000  Biso 1.0 Mo 8 f
O6 1.0000000000 0.0000000000 0.9984000000 0.1266000000  Biso 1.0 O 8 f
O7 1.0000000000 0.0000000000 0.1235000000 0.2919000000  Biso 1.0 O 8 f
O8 1.0000000000 -0.0000000000 0.2668000000 0.5595000000  Biso 1.0 O 8 f
O9 1.0000000000 0.0000000000 0.3141000000 0.3135000000  Biso 1.0 O 8 f
O10 1.0000000000 0.8371000000 0.9984000000 0.3647000000  Biso 1.0 O 16 g
O11 1.0000000000 0.6769000000 0.8914000000 0.5021000000  Biso 1.0 O 16 g
