# 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:  Al2Ca3O6 E91

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C6_cP33_221_cd_ag_fh-001

# Last updated on 2024/08/01

data_Al6Ca9O18
_pd_phase_name Al6Ca9O18
_cell_length_a  7.6240000000
_cell_length_b  7.6240000000
_cell_length_c  7.6240000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pm-3m'
_symmetry_Int_Tables_Number  221
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  y,x,-z
  14  -y,-x,-z
  15  y,-x,z
  16  -y,x,z
  17  x,z,-y
  18  -x,z,y
  19  -x,-z,-y
  20  x,-z,y
  21  z,y,-x
  22  z,-y,x
  23  -z,y,x
  24  -z,-y,-x
  25  -x,-y,-z
  26  x,y,-z
  27  x,-y,z
  28  -x,y,z
  29  -z,-x,-y
  30  -z,x,y
  31  z,x,-y
  32  z,-x,y
  33  -y,-z,-x
  34  y,-z,x
  35  -y,z,x
  36  y,z,-x
  37  -y,-x,z
  38  y,x,z
  39  -y,x,-z
  40  y,-x,-z
  41  -x,-z,y
  42  x,-z,-y
  43  x,z,y
  44  -x,z,-y
  45  -z,-y,x
  46  -z,y,-x
  47  z,-y,-x
  48  z,y,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
Ca3 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Ca 1 a
Al1 1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Al 3 c
Al2 1.0000000000 0.5000000000 -0.0000000000 0.0000000000  Biso 1.0 Al 3 d
O5 1.0000000000 0.3000000000 0.5000000000 0.5000000000  Biso 1.0 O 6 f
Ca4 1.0000000000 0.2000000000 0.2000000000 0.2000000000  Biso 1.0 Ca 8 g
O6 1.0000000000 0.2000000000 0.5000000000 0.0000000000  Biso 1.0 O 12 h
