# 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:  Fe2O12S3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B12C3_mP68_14_2e_12e_3e-001

# Last updated on 2024/08/01

data_Fe8O48S12
_pd_phase_name Fe8O48S12
_cell_length_a  11.6303986373
_cell_length_b  8.5332000000
_cell_length_c  14.3151479861
_cell_angle_alpha  90.0000000000
_cell_angle_beta  144.5856347485
_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
Fe1 1.0000000000 0.3656400000 0.0342500000 0.7490900000  Biso 1.0 Fe 4 e
Fe2 1.0000000000 0.1373000000 0.4652500000 0.7529700000  Biso 1.0 Fe 4 e
O10 1.0000000000 0.9517000000 0.2860000000 0.6281000000  Biso 1.0 O 4 e
O11 1.0000000000 0.3719000000 0.4976000000 0.6335000000  Biso 1.0 O 4 e
O12 1.0000000000 0.2596000000 0.4278000000 0.7109000000  Biso 1.0 O 4 e
O13 1.0000000000 0.0480000000 0.3871000000 0.4367000000  Biso 1.0 O 4 e
O14 1.0000000000 0.3396000000 0.2274000000 0.6536000000  Biso 1.0 O 4 e
O3 1.0000000000 0.6642000000 0.3734000000 0.0903000000  Biso 1.0 O 4 e
O4 1.0000000000 0.3394000000 0.3106000000 0.9396000000  Biso 1.0 O 4 e
O5 1.0000000000 0.6296000000 0.1708000000 0.1817000000  Biso 1.0 O 4 e
O6 1.0000000000 0.5080000000 0.1352000000 0.9457000000  Biso 1.0 O 4 e
O7 1.0000000000 0.9926000000 0.0207000000 0.7121000000  Biso 1.0 O 4 e
O8 1.0000000000 0.7560000000 0.0820000000 0.4360000000  Biso 1.0 O 4 e
O9 1.0000000000 0.1065000000 0.0887000000 0.6353000000  Biso 1.0 O 4 e
S15 1.0000000000 0.5334100000 0.2477600000 0.0383500000  Biso 1.0 S 4 e
S16 1.0000000000 0.9530600000 0.1185200000 0.6040800000  Biso 1.0 S 4 e
S17 1.0000000000 0.2537300000 0.3847300000 0.6080200000  Biso 1.0 S 4 e
