# 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:  Sm2SCl4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A4BC2_mC28_15_2f_e_f-001 

# Last updated on 2024/10/04

data_Sm2SCl4
_pd_phase_name Sm2SCl4
_cell_length_a  15.1980000000
_cell_length_b  6.3943000000
_cell_length_c  7.0217999960
_cell_angle_alpha  90.0000000000
_cell_angle_beta  98.0569999728
_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
S3  1.0000000000 0.0000000000 -0.0664000000 0.2500000000 Biso 1.0 S  4 e
Cl1 1.0000000000 0.2205100000 -0.0811000000 0.3193000000 Biso 1.0 Cl 8 f
Cl2 1.0000000000 0.4112500000  0.8936000000 0.0752000000 Biso 1.0 Cl 8 f
Sm4 1.0000000000 0.1074900000  0.2074000000 0.0780400000 Biso 1.0 Sm 8 f
