# 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:  BaC4(H2O)4N4Ni H422

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C4D4E_mC56_15_e_2f_2f_2f_a-001

# Last updated on 2024/08/01

data_Ba4C16H16N16Ni4
_pd_phase_name Ba4C16H16N16Ni4
_cell_length_a  12.0700000000
_cell_length_b  13.6100000000
_cell_length_c  6.7200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.5400000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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
Ni8 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Ni 4 a
Ba1 1.0000000000 -0.0000000000 0.6295100000 0.2500000000  Biso 1.0 Ba 4 e
C2 1.0000000000 0.4359000000 0.6250000000 0.9443000000  Biso 1.0 C 8 f
C3 1.0000000000 0.8525000000 0.9437000000 0.9095000000  Biso 1.0 C 8 f
H4 1.0000000000 0.6412000000 0.1896000000 0.6569000000  Biso 1.0 H 8 f
H5 1.0000000000 0.5982000000 0.0551000000 0.9438000000  Biso 1.0 H 8 f
N6 1.0000000000 0.4003000000 0.7032000000 0.9086000000  Biso 1.0 N 8 f
N7 1.0000000000 0.7607000000 0.9076000000 0.8561000000  Biso 1.0 N 8 f
