# 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:  Sn14Cl6(Ch2SiMe3)12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A24B3C66D6E7_hR212_148_8f_f_22f_2f_c2f-001 

# Last updated on 2024/12/17

data_Sn14Cl6(Ch2SiMe3)12
_pd_phase_name Sn14Cl6(Ch2SiMe3)12
_cell_length_a  23.6880000000
_cell_length_b  23.6880000000
_cell_length_c  15.8713000000
_cell_angle_alpha   90.0000000000
_cell_angle_beta    90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3'
_symmetry_Int_Tables_Number  148
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,-z
  5  y,-x+y,-z
  6  x-y,x,-z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -x+2/3,-y+1/3,-z+1/3
  11  y+2/3,-x+y+1/3,-z+1/3
  12  x-y+2/3,x+1/3,-z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -x+1/3,-y+2/3,-z+2/3
  17  y+1/3,-x+y+2/3,-z+2/3
  18  x-y+1/3,x+2/3,-z+2/3
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
Sn34 1.0000000000 0.0000000000 0.0000000000 0.9107233333  Biso 1.0 Sn  6 c
C1   1.0000000000 0.1774166667 0.0825133333 0.7676433333  Biso 1.0 C  18 f
C2   1.0000000000 0.1943266667 0.1213433333 0.5832533333  Biso 1.0 C  18 f
C3   1.0000000000 0.2298766667 0.2241033333 0.7205233333  Biso 1.0 C  18 f
C4   1.0000000000 0.0868366667 0.1236233333 0.6845233333  Biso 1.0 C  18 f
C5   1.0000000000 0.9049633333 0.6112466667 0.3085866667  Biso 1.0 C  18 f
C6   1.0000000000 0.9772833333 0.7545766667 0.3565066667  Biso 1.0 C  18 f
C7   1.0000000000 0.8342033333 0.6713766667 0.4020566667  Biso 1.0 C  18 f
C8   1.0000000000 0.9373233333 0.6502266667 0.4918366667  Biso 1.0 C  18 f
Cl9  1.0000000000 0.4170600000 0.8855400000 0.5567400000  Biso 1.0 Cl 18 f
H10  1.0000000000 0.2240966667 0.0966213333 0.7754353333  Biso 1.0 H  18 f
H11  1.0000000000 0.1562196667 0.0382123333 0.7429633333  Biso 1.0 H  18 f
H12  1.0000000000 0.1625186667 0.0768253333 0.5660003333  Biso 1.0 H  18 f
H13  1.0000000000 0.2378046667 0.1260353333 0.5859913333  Biso 1.0 H  18 f
H14  1.0000000000 0.1945336667 0.1523343333 0.5421653333  Biso 1.0 H  18 f
H15  1.0000000000 0.2136626667 0.2350763333 0.7711413333  Biso 1.0 H  18 f
H16  1.0000000000 0.2338776667 0.2535013333 0.6745483333  Biso 1.0 H  18 f
H17  1.0000000000 0.6059820000 0.8955030000 0.3989490000  Biso 1.0 H  18 f
H18  1.0000000000 0.0567426667 0.0776933333 0.6712873333  Biso 1.0 H  18 f
H19  1.0000000000 0.0839546667 0.1511983333 0.6406623333  Biso 1.0 H  18 f
H20  1.0000000000 0.0751716667 0.1342933333 0.7390973333  Biso 1.0 H  18 f
H21  1.0000000000 0.6086570000 0.9366490000 0.6484610000  Biso 1.0 H  18 f
H22  1.0000000000 0.5758790000 0.9646230000 0.5858390000  Biso 1.0 H  18 f
H23  1.0000000000 0.9825083333 0.7864956667 0.3995656667  Biso 1.0 H  18 f
H24  1.0000000000 0.9644953333 0.7656866667 0.3030526667  Biso 1.0 H  18 f
H25  1.0000000000 0.0186393333 0.7551526667 0.3490856667  Biso 1.0 H  18 f
H26  1.0000000000 0.8405533333 0.7068466667 0.4397616667  Biso 1.0 H  18 f
H27  1.0000000000 0.8010463333 0.6295996667 0.4257526667  Biso 1.0 H  18 f
H28  1.0000000000 0.8198163333 0.6776496667 0.3467076667  Biso 1.0 H  18 f
H29  1.0000000000 0.9342653333 0.6765286667 0.5373556667  Biso 1.0 H  18 f
H30  1.0000000000 0.9823063333 0.6591026667 0.4875086667  Biso 1.0 H  18 f
H31  1.0000000000 0.9082723333 0.6038836667 0.5039996667  Biso 1.0 H  18 f
Si32 1.0000000000 0.1716966667 0.1382333333 0.6892933333  Biso 1.0 Si 18 f
Si33 1.0000000000 0.9128433333 0.6714366667 0.3904666667  Biso 1.0 Si 18 f
Sn35 1.0000000000 0.4687000000 0.7424300000 0.5572200000  Biso 1.0 Sn 18 f
Sn36 1.0000000000 0.8162133333 0.5185666667 0.3099666667  Biso 1.0 Sn 18 f
