# 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:  Cl3H12KMgO6 carnallite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B12CDE6_oP276_52_d4e_18e_ce_de_2d8e-001

# Last updated on 2024/08/01

data_Cl36H144K12Mg12O72
_pd_phase_name Cl36H144K12Mg12O72
_cell_length_a  16.1190000000
_cell_length_b  22.4720000000
_cell_length_c  9.5510000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnna'
_symmetry_Int_Tables_Number  52
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z
  7  x+1/2,-y+1/2,z+1/2
  8  -x,y+1/2,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
K24 1.0000000000 0.2500000000 0.0000000000 0.2514000000  Biso 1.0 K 4 c
Cl1 1.0000000000 0.7606100000 0.2500000000 0.2500000000  Biso 1.0 Cl 4 d
Mg26 1.0000000000 0.2434300000 0.2500000000 0.2500000000  Biso 1.0 Mg 4 d
O28 1.0000000000 0.3692000000 0.2500000000 0.2500000000  Biso 1.0 O 4 d
O29 1.0000000000 0.1162000000 0.2500000000 0.2500000000  Biso 1.0 O 4 d
Cl2 1.0000000000 0.1658300000 0.5752500000 0.9852600000  Biso 1.0 Cl 8 e
Cl3 1.0000000000 0.1692800000 0.5811300000 0.4883400000  Biso 1.0 Cl 8 e
Cl4 1.0000000000 0.4146200000 0.5817600000 0.2523500000  Biso 1.0 Cl 8 e
Cl5 1.0000000000 0.0198700000 0.7495700000 0.9768600000  Biso 1.0 Cl 8 e
H10 1.0000000000 0.7340000000 0.8480000000 0.5870000000  Biso 1.0 H 8 e
H11 1.0000000000 0.3030000000 0.8450000000 0.3350000000  Biso 1.0 H 8 e
H12 1.0000000000 0.5140000000 0.5090000000 0.3260000000  Biso 1.0 H 8 e
H13 1.0000000000 0.4170000000 0.4940000000 0.6060000000  Biso 1.0 H 8 e
H14 1.0000000000 0.7680000000 0.5720000000 0.3450000000  Biso 1.0 H 8 e
H15 1.0000000000 0.2640000000 0.9340000000 0.6820000000  Biso 1.0 H 8 e
H16 1.0000000000 0.3990000000 0.9900000000 0.5680000000  Biso 1.0 H 8 e
H17 1.0000000000 0.4220000000 0.9420000000 0.5000000000  Biso 1.0 H 8 e
H18 1.0000000000 0.3590000000 0.8170000000 0.6730000000  Biso 1.0 H 8 e
H19 1.0000000000 0.4290000000 0.8110000000 0.6230000000  Biso 1.0 H 8 e
H20 1.0000000000 0.5650000000 0.9010000000 0.6790000000  Biso 1.0 H 8 e
H21 1.0000000000 0.5730000000 0.6040000000 0.6950000000  Biso 1.0 H 8 e
H22 1.0000000000 0.4380000000 0.6600000000 0.5610000000  Biso 1.0 H 8 e
H23 1.0000000000 0.4110000000 0.6150000000 0.4750000000  Biso 1.0 H 8 e
H6 1.0000000000 0.6040000000 0.7500000000 0.5790000000  Biso 1.0 H 8 e
H7 1.0000000000 0.4120000000 0.7510000000 0.3130000000  Biso 1.0 H 8 e
H8 1.0000000000 0.7370000000 0.6730000000 0.5430000000  Biso 1.0 H 8 e
H9 1.0000000000 0.2500000000 0.7220000000 0.5050000000  Biso 1.0 H 8 e
K25 1.0000000000 0.0886000000 0.6566800000 0.7499500000  Biso 1.0 K 8 e
Mg27 1.0000000000 0.4209400000 0.5898100000 0.7477000000  Biso 1.0 Mg 8 e
O30 1.0000000000 0.2554000000 0.7070400000 0.4384000000  Biso 1.0 O 8 e
O31 1.0000000000 0.2673000000 0.6693600000 0.1506000000  Biso 1.0 O 8 e
O32 1.0000000000 0.4466000000 0.5104100000 0.6500000000  Biso 1.0 O 8 e
O33 1.0000000000 0.2967000000 0.5711700000 0.7349000000  Biso 1.0 O 8 e
O34 1.0000000000 0.4259000000 0.5466200000 0.9354000000  Biso 1.0 O 8 e
O35 1.0000000000 0.3956000000 0.6691200000 0.8444000000  Biso 1.0 O 8 e
O36 1.0000000000 0.5448000000 0.6076900000 0.7631000000  Biso 1.0 O 8 e
O37 1.0000000000 0.4179000000 0.6315500000 0.5580000000  Biso 1.0 O 8 e
