# 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:  Cl3H15N5Rh J1_8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B15C5D_oP96_62_cd_3c6d_3cd_c-001

# Last updated on 2024/08/01

data_Cl3H15N5Rh
_pd_phase_name Cl3H15N5Rh
_cell_length_a  13.3600000000
_cell_length_b  10.4600000000
_cell_length_c  6.7410000000
_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
Cl1  1.0000000000 0.4705000000 0.2500000000 0.9518000000  Biso 1.0 Cl 4 c
H3   1.0000000000 0.7710000000 0.2500000000 0.9970000000  Biso 1.0 H  4 c
H4   1.0000000000 0.5270000000 0.2500000000 0.5270000000  Biso 1.0 H  4 c
H5   1.0000000000 0.7780000000 0.2500000000 0.3370000000  Biso 1.0 H  4 c
N12  1.0000000000 0.7207000000 0.2500000000 0.3777000000  Biso 1.0 N  4 c
N13  1.0000000000 0.7041000000 0.2500000000 0.9481000000  Biso 1.0 N  4 c
N14  1.0000000000 0.5046000000 0.2500000000 0.4129000000  Biso 1.0 N  4 c
Rh16 1.0000000000 0.6038000000 0.2500000000 0.1805000000  Biso 1.0 Rh 4 c
Cl2  1.0000000000 0.1484000000 0.9982000000 0.8394000000  Biso 1.0 Cl 8 d
H6   1.0000000000 0.3960000000 0.5090000000 0.9400000000  Biso 1.0 H  8 d
H7   1.0000000000 0.3570000000 0.5200000000 0.7390000000  Biso 1.0 H  8 d
H8   1.0000000000 0.4520000000 0.5280000000 0.7980000000  Biso 1.0 H  8 d
H9   1.0000000000 0.2970000000 0.6960000000 0.1250000000  Biso 1.0 H  8 d
H10  1.0000000000 0.5220000000 0.8070000000 0.5670000000  Biso 1.0 H  8 d
H11  1.0000000000 0.2740000000 0.8090000000 0.5410000000  Biso 1.0 H  8 d
N15  1.0000000000 0.3975000000 0.5534000000 0.8224000000  Biso 1.0 N  8 d
