# 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:  Ca11InSb9

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A11BC9_oI84_45_a5c_a_b4c-001

# Last updated on 2024/08/01

data_Ca44In4Sb36
_pd_phase_name Ca44In4Sb36
_cell_length_a  11.8940000000
_cell_length_b  12.5940000000
_cell_length_c  16.7300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Iba2'
_symmetry_Int_Tables_Number  45
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y+1/2,z
  4  -x+1/2,y+1/2,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x,-y,z+1/2
  8  -x,y,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
Ca1 1.0000000000 -0.0000000000 0.0000000000 0.6686000000  Biso 1.0 Ca 4 a
In7 1.0000000000 0.0000000000 0.0000000000 0.3877000000  Biso 1.0 In 4 a
Sb8 1.0000000000 -0.0000000000 0.5000000000 0.2470000000  Biso 1.0 Sb 4 b
Ca2 1.0000000000 0.4266000000 0.2219000000 0.6534000000  Biso 1.0 Ca 8 c
Ca3 1.0000000000 0.6835000000 0.0543000000 0.6259000000  Biso 1.0 Ca 8 c
Ca4 1.0000000000 0.4118000000 0.2255000000 0.3366000000  Biso 1.0 Ca 8 c
Ca5 1.0000000000 0.6854000000 0.0592000000 0.3657000000  Biso 1.0 Ca 8 c
Ca6 1.0000000000 0.3366000000 0.6761000000 0.4957000000  Biso 1.0 Ca 8 c
Sb10 1.0000000000 0.1750000000 0.1759000000 0.6787000000  Biso 1.0 Sb 8 c
Sb11 1.0000000000 0.4653000000 0.1080000000 0.4930000000  Biso 1.0 Sb 8 c
Sb12 1.0000000000 0.1499000000 0.1426000000 0.3053000000  Biso 1.0 Sb 8 c
Sb9 1.0000000000 0.8646000000 0.1118000000 0.5000000000  Biso 1.0 Sb 8 c
