# 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:  Fe2S4Sr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C4D_tP16_125_a_cd_m_b-001

# Last updated on 2024/08/01

data_Ca2Fe4S8Sr2
_pd_phase_name Ca2Fe4S8Sr2
_cell_length_a  7.9100000000
_cell_length_b  7.9100000000
_cell_length_c  5.5000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/nbm'
_symmetry_Int_Tables_Number  125
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x+1/2,y,-z
  6  x,-y+1/2,-z
  7  y,x,-z
  8  -y+1/2,-x+1/2,-z
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z
  12  -y,x+1/2,-z
  13  x+1/2,-y,z
  14  -x,y+1/2,z
  15  -y,-x,z
  16  y+1/2,x+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
Ca1 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Ca 2 a
Sr5 1.0000000000 0.2500000000 0.2500000000 0.5000000000  Biso 1.0 Sr 2 b
Fe3 1.0000000000 0.7500000000 0.2500000000 0.0000000000  Biso 1.0 Fe 2 c
Fe2 1.0000000000 0.7500000000 0.2500000000 0.5000000000  Biso 1.0 Fe 2 d
S4 1.0000000000 0.4090000000 0.5910000000 0.7500000000  Biso 1.0 S 8 m
