# 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:  Al6Ca4O16S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B4C16D_oP108_27_abcd4e_4e_16e_e-001

# Last updated on 2024/08/01

data_Al24Ca16O64S4
_pd_phase_name Al24Ca16O64S4
_cell_length_a  13.0393000000
_cell_length_b  13.0409000000
_cell_length_c  9.1692000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pcc2'
_symmetry_Int_Tables_Number  27
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y,z+1/2
  4  -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
Al1 1.0000000000 -0.0000000000 0.0000000000 0.2050000000  Biso 1.0 Al 2 a
Al3 1.0000000000 -0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Al 2 b
Al2 1.0000000000 0.5000000000 0.0000000000 0.2000000000  Biso 1.0 Al 2 c
Al4 1.0000000000 0.5000000000 0.5000000000 0.2300000000  Biso 1.0 Al 2 d
Al5 1.0000000000 0.8790000000 0.6270000000 0.9960000000  Biso 1.0 Al 4 e
Al6 1.0000000000 0.3750000000 0.1220000000 0.9490000000  Biso 1.0 Al 4 e
Al7 1.0000000000 0.3710000000 0.3690000000 0.9800000000  Biso 1.0 Al 4 e
Al8 1.0000000000 0.1240000000 0.1220000000 0.9600000000  Biso 1.0 Al 4 e
Ca10 1.0000000000 0.0740000000 0.2370000000 0.2860000000  Biso 1.0 Ca 4 e
Ca11 1.0000000000 0.4880000000 0.2570000000 0.2540000000  Biso 1.0 Ca 4 e
Ca12 1.0000000000 0.7470000000 0.4830000000 0.2280000000  Biso 1.0 Ca 4 e
Ca9 1.0000000000 0.7490000000 0.0580000000 0.1490000000  Biso 1.0 Ca 4 e
O13 1.0000000000 0.6830000000 0.7290000000 0.6120000000  Biso 1.0 O 4 e
O14 1.0000000000 0.8160000000 0.8380000000 0.4600000000  Biso 1.0 O 4 e
O15 1.0000000000 0.6640000000 0.7700000000 0.3790000000  Biso 1.0 O 4 e
O16 1.0000000000 0.7990000000 0.6510000000 0.4170000000  Biso 1.0 O 4 e
O17 1.0000000000 0.7540000000 0.4000000000 0.4380000000  Biso 1.0 O 4 e
O18 1.0000000000 0.5910000000 0.5670000000 0.1400000000  Biso 1.0 O 4 e
O19 1.0000000000 0.8950000000 0.5550000000 0.1550000000  Biso 1.0 O 4 e
O20 1.0000000000 0.4100000000 0.7550000000 0.5040000000  Biso 1.0 O 4 e
O21 1.0000000000 0.5570000000 0.5960000000 0.8260000000  Biso 1.0 O 4 e
O22 1.0000000000 0.5540000000 0.9070000000 0.8020000000  Biso 1.0 O 4 e
O23 1.0000000000 0.0980000000 0.7570000000 0.5360000000  Biso 1.0 O 4 e
O24 1.0000000000 0.9660000000 0.9010000000 0.8240000000  Biso 1.0 O 4 e
O25 1.0000000000 0.9670000000 0.6080000000 0.8540000000  Biso 1.0 O 4 e
O26 1.0000000000 0.7530000000 0.1030000000 0.3910000000  Biso 1.0 O 4 e
O27 1.0000000000 0.8850000000 0.9530000000 0.1250000000  Biso 1.0 O 4 e
O28 1.0000000000 0.6110000000 0.9480000000 0.1100000000  Biso 1.0 O 4 e
S29 1.0000000000 0.7513000000 0.2536600000 0.9821800000  Biso 1.0 S 4 e
