# 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:  Be4Si2O7(OH)2 bertrandite S46

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B7C2D2_oC60_36_2b_a3b_2a_b-001

# Last updated on 2024/08/01

data_Be16O28Oh8Si8
_pd_phase_name Be16O28Oh8Si8
_cell_length_a  8.7135000000
_cell_length_b  15.2680000000
_cell_length_c  4.5683000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x,-y,z+1/2
  4  -x,y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z
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
O3 1.0000000000 -0.0000000000 0.5852000000 0.5951000000  Biso 1.0 O 4 a
OH7 1.0000000000 -0.0000000000 0.7553000000 0.0886000000  Biso 1.0 OH 4 a
OH8 1.0000000000 -0.0000000000 0.0872000000 0.0993000000  Biso 1.0 OH 4 a
Be1 1.0000000000 0.6735000000 0.5527000000 0.1628000000  Biso 1.0 Be 8 b
Be2 1.0000000000 0.8264000000 0.7203000000 0.1517000000  Biso 1.0 Be 8 b
O4 1.0000000000 0.7897000000 0.6244000000 0.0000000000  Biso 1.0 O 8 b
O5 1.0000000000 0.7101000000 0.5431000000 0.5074000000  Biso 1.0 O 8 b
O6 1.0000000000 0.7934000000 0.7093000000 0.5024000000  Biso 1.0 O 8 b
Si9 1.0000000000 0.8254000000 0.6144000000 0.6523000000  Biso 1.0 Si 8 b
