# 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:  ClFe3 (monoclinic)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB3_mP32_14_2e_6e-001

# Last updated on 2024/08/10

data_ClFe3
_pd_phase_name ClFe3
_cell_length_a  8.0510000000
_cell_length_b  4.4020000000
_cell_length_c  14.6119999993
_cell_angle_alpha  90.0000000000
_cell_angle_beta  96.0499999836
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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 0.6089200000 0.0062300000 0.8665200000  Biso 1.0 Cl 4 e
Cl2 1.0000000000 0.2055000000 0.5403000000 0.9092600000  Biso 1.0 Cl 4 e
F3  1.0000000000 0.7946000000 0.1274000000 0.8742000000  Biso 1.0 F  4 e
F4  1.0000000000 0.6618000000 0.7448000000 0.7899000000  Biso 1.0 F  4 e
F5  1.0000000000 0.5704000000 0.2863000000 0.9460000000  Biso 1.0 F  4 e
F6  1.0000000000 0.0605000000 0.4988000000 0.8296000000  Biso 1.0 F  4 e
F7  1.0000000000 0.1160000000 0.2622000000 0.9684000000  Biso 1.0 F  4 e
F8  1.0000000000 0.2875000000 0.8166000000 0.8428000000  Biso 1.0 F  4 e
