# 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:  Al10Ca14O35Zn6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A12B14C35D4_cF260_196_abeg_2ef_cef2h_e-001

# Last updated on 2024/08/01

data_Al48Ca56O140Zn16
_pd_phase_name Al48Ca56O140Zn16
_cell_length_a  14.8600000000
_cell_length_b  14.8600000000
_cell_length_c  14.8600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'F23'
_symmetry_Int_Tables_Number  196
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  x,y+1/2,z+1/2
  14  -x,-y+1/2,z+1/2
  15  -x,y+1/2,-z+1/2
  16  x,-y+1/2,-z+1/2
  17  z,x+1/2,y+1/2
  18  z,-x+1/2,-y+1/2
  19  -z,-x+1/2,y+1/2
  20  -z,x+1/2,-y+1/2
  21  y,z+1/2,x+1/2
  22  -y,z+1/2,-x+1/2
  23  y,-z+1/2,-x+1/2
  24  -y,-z+1/2,x+1/2
  25  x+1/2,y,z+1/2
  26  -x+1/2,-y,z+1/2
  27  -x+1/2,y,-z+1/2
  28  x+1/2,-y,-z+1/2
  29  z+1/2,x,y+1/2
  30  z+1/2,-x,-y+1/2
  31  -z+1/2,-x,y+1/2
  32  -z+1/2,x,-y+1/2
  33  y+1/2,z,x+1/2
  34  -y+1/2,z,-x+1/2
  35  y+1/2,-z,-x+1/2
  36  -y+1/2,-z,x+1/2
  37  x+1/2,y+1/2,z
  38  -x+1/2,-y+1/2,z
  39  -x+1/2,y+1/2,-z
  40  x+1/2,-y+1/2,-z
  41  z+1/2,x+1/2,y
  42  z+1/2,-x+1/2,-y
  43  -z+1/2,-x+1/2,y
  44  -z+1/2,x+1/2,-y
  45  y+1/2,z+1/2,x
  46  -y+1/2,z+1/2,-x
  47  y+1/2,-z+1/2,-x
  48  -y+1/2,-z+1/2,x
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
Al1 1.0000000000 -0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Al 4 a
Al2 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Al 4 b
O8 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 O 4 c
Al3 1.0000000000 0.8571000000 0.8571000000 0.8571000000  Biso 1.0 Al 16 e
Ca5 1.0000000000 0.6131000000 0.6131000000 0.6131000000  Biso 1.0 Ca 16 e
Ca6 1.0000000000 0.3876000000 0.3876000000 0.3876000000  Biso 1.0 Ca 16 e
O9 1.0000000000 0.9333000000 0.9333000000 0.9333000000  Biso 1.0 O 16 e
Zn13 1.0000000000 0.1724000000 0.1724000000 0.1724000000  Biso 1.0 Zn 16 e
Ca7 1.0000000000 0.2142000000 0.0000000000 0.0000000000  Biso 1.0 Ca 24 f
O10 1.0000000000 0.3698000000 0.0000000000 0.0000000000  Biso 1.0 O 24 f
Al4 1.0000000000 0.9977000000 0.2500000000 0.2500000000  Biso 1.0 Al 24 g
O11 1.0000000000 0.0659000000 0.2561000000 0.3497000000  Biso 1.0 O 48 h
O12 1.0000000000 0.1504000000 0.2554000000 0.5696000000  Biso 1.0 O 48 h
