# 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:  Be2O4Si phenakite S13

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C_hR42_148_2f_4f_f-001

# Last updated on 2024/08/01

data_Be36O72Si18
_pd_phase_name Be36O72Si18
_cell_length_a  12.4401000000
_cell_length_b  12.4401000000
_cell_length_c  8.2308000000
_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
Be1 1.0000000000 0.0160766667 0.8059633333 0.4155733333  Biso 1.0 Be 18 f
Be2 1.0000000000 0.6841166667 0.1387733333 0.4179933333  Biso 1.0 Be 18 f
O3 1.0000000000 0.8789733333 0.7905766667 0.7506066667  Biso 1.0 O 18 f
O4 1.0000000000 0.3327466667 0.3331533333 0.4165533333  Biso 1.0 O 18 f
O5 1.0000000000 0.7542200000 0.2111700000 0.2485300000  Biso 1.0 O 18 f
O6 1.0000000000 0.0868566667 0.8775733333 0.5854233333  Biso 1.0 O 18 f
Si7 1.0000000000 0.0161433333 0.8044766667 0.7498166667  Biso 1.0 Si 18 f
