# 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:  Sn2Fe3Cl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C2_cP24_198_a_b_2a-001 

# Last updated on 2025/06/07

data_Sn2Fe3Cl
_pd_phase_name Sn2Fe3Cl
_cell_length_a  7.8400000000
_cell_length_b  7.8400000000
_cell_length_c  7.8400000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}3'
_symmetry_Int_Tables_Number  198
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+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+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 0.9890000000 0.9890000000 0.9890000000  Biso 1.0 Cl 4 a
Sn2 1.0000000000 0.3176000000 0.3176000000 0.3176000000  Biso 1.0 Sn 4 a
Sn3 1.0000000000 0.6490000000 0.6490000000 0.6490000000  Biso 1.0 Sn 4 a
F4  1.0000000000 0.3750000000 0.1350000000 0.1190000000  Biso 1.0 F 12 b
