# 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:  ZnCl2(NH3)2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B6C2D_oI44_74_i_hj_h_e-001

# Last updated on 2024/07/29

data_A2B6C2D_oI44_74_i_hj_h_e-001
_pd_phase_name A2B6C2D_oI44_74_i_hj_h_e-001
_cell_length_a  8.0226000000
_cell_length_b  7.7077000000
_cell_length_c  8.4526000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Imma'
_symmetry_Int_Tables_Number  74
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z
  3  -x,y+1/2,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z
  7  x,-y+1/2,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -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
Zn5 1.0000000000 0.0000000000 0.2500000000 0.8616800000  Biso 1.0 Zn 4 e
H2  1.0000000000 0.0000000000 0.9560000000 0.7830000000  Biso 1.0 H  8 h
N4  1.0000000000 0.0000000000 0.0323700000 0.7294900000  Biso 1.0 N  8 h
Cl1 1.0000000000 0.2704600000 0.2500000000 0.4808500000  Biso 1.0 Cl 8 i
H3  1.0000000000 0.4219000000 0.5240000000 0.1660000000  Biso 1.0 H 16 j
