# 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:  Rh3S4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B4_mC42_12_ahij_2i2j-001 

# Last updated on 2024/09/30

data_Rh3S4
_pd_phase_name Rh3S4
_cell_length_a  10.2900000000
_cell_length_b  10.6700000000
_cell_length_c  6.2120000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.7000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  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
Rh1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Rh 2 a
Rh2 1.0000000000 0.0000000000 0.1596000000 0.5000000000  Biso 1.0 Rh 4 h
Rh3 1.0000000000 0.6491000000 0.0000000000 0.4454000000  Biso 1.0 Rh 4 i
S5  1.0000000000 0.5835000000 0.0000000000 0.7709000000  Biso 1.0 S  4 i
S6  1.0000000000 0.8818000000 0.0000000000 0.6117000000  Biso 1.0 S  4 i
Rh4 1.0000000000 0.6372200000 0.1449100000 0.0499000000  Biso 1.0 Rh 8 j
S7  1.0000000000 0.3738000000 0.6582000000 0.1146000000  Biso 1.0 S  8 j
S8  1.0000000000 0.6507000000 0.2110000000 0.4010000000  Biso 1.0 S  8 j
