# 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:  Al14Ca12O33 mayenite K74

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B12C19_cI152_220_ac_2d_bce-001

# Last updated on 2024/08/02

data_Al28Ca48O76
_pd_phase_name Al28Ca48O76
_cell_length_a  11.9794000000
_cell_length_b  11.9794000000
_cell_length_c  11.9794000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-43d'
_symmetry_Int_Tables_Number  220
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  y+1/4,x+1/4,z+1/4
  14  -y+1/4,-x+3/4,z+3/4
  15  y+3/4,-x+1/4,-z+3/4
  16  -y+3/4,x+3/4,-z+1/4
  17  x+1/4,z+1/4,y+1/4
  18  -x+3/4,z+3/4,-y+1/4
  19  -x+1/4,-z+3/4,y+3/4
  20  x+3/4,-z+1/4,-y+3/4
  21  z+1/4,y+1/4,x+1/4
  22  z+3/4,-y+1/4,-x+3/4
  23  -z+3/4,y+3/4,-x+1/4
  24  -z+1/4,-y+3/4,x+3/4
  25  x+1/2,y+1/2,z+1/2
  26  -x,-y+1/2,z
  27  -x+1/2,y,-z
  28  x,-y,-z+1/2
  29  z+1/2,x+1/2,y+1/2
  30  z,-x,-y+1/2
  31  -z,-x+1/2,y
  32  -z+1/2,x,-y
  33  y+1/2,z+1/2,x+1/2
  34  -y+1/2,z,-x
  35  y,-z,-x+1/2
  36  -y,-z+1/2,x
  37  y+3/4,x+3/4,z+3/4
  38  -y+3/4,-x+1/4,z+1/4
  39  y+1/4,-x+3/4,-z+1/4
  40  -y+1/4,x+1/4,-z+3/4
  41  x+3/4,z+3/4,y+3/4
  42  -x+1/4,z+1/4,-y+3/4
  43  -x+3/4,-z+1/4,y+1/4
  44  x+1/4,-z+3/4,-y+1/4
  45  z+3/4,y+3/4,x+3/4
  46  z+1/4,-y+3/4,-x+1/4
  47  -z+1/4,y+1/4,-x+3/4
  48  -z+3/4,-y+1/4,x+1/4
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 0.3750000000 0.0000000000 0.2500000000  Biso 1.0 Al 12 a
O5 1.0000000000 0.8750000000 0.0000000000 0.2500000000  Biso 1.0 O 12 b
Al2 1.0000000000 0.9812000000 0.9812000000 0.9812000000  Biso 1.0 Al 16 c
O6 1.0000000000 0.5648100000 0.5648100000 0.5648100000  Biso 1.0 O 16 c
Ca3 1.0000000000 0.1068000000 -0.0000000000 0.2500000000  Biso 1.0 Ca 24 d
Ca4 1.0000000000 0.0633000000 -0.0000000000 0.2500000000  Biso 1.0 Ca 24 d
O7 1.0000000000 0.9429200000 0.8494600000 0.0367200000  Biso 1.0 O 48 e
