# 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:  BeHNaO8Si3 eudidymite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C2D17E6_mC124_15_f_2f_f_e8f_3f-001

# Last updated on 2024/08/02

data_Be8H16Na8O68Si24
_pd_phase_name Be8H16Na8O68Si24
_cell_length_a  12.6188000000
_cell_length_b  7.3781000000
_cell_length_c  13.9940000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  103.7620000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  4  x,-y,z+1/2
  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
  8  x+1/2,-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
O5 1.0000000000 -0.0000000000 0.8267900000 0.2500000000  Biso 1.0 O 4 e
Be1 1.0000000000 0.3318300000 0.8231700000 0.5029000000  Biso 1.0 Be 8 f
H2 1.0000000000 0.4160000000 0.9645000000 0.2551000000  Biso 1.0 H 8 f
H3 1.0000000000 0.5227000000 0.0419000000 0.2514000000  Biso 1.0 H 8 f
Na4 1.0000000000 0.4710100000 0.8407800000 0.0714700000  Biso 1.0 Na 8 f
O10 1.0000000000 0.3452000000 0.9986400000 0.9437700000  Biso 1.0 O 8 f
O11 1.0000000000 0.8714600000 0.0518900000 0.1245900000  Biso 1.0 O 8 f
O12 1.0000000000 0.4476300000 0.7569400000 0.5627100000  Biso 1.0 O 8 f
O13 1.0000000000 0.4879100000 0.9309800000 0.2553400000  Biso 1.0 O 8 f
O6 1.0000000000 0.9273000000 0.0324700000 0.3738600000  Biso 1.0 O 8 f
O7 1.0000000000 0.7596400000 0.1803000000 0.8846000000  Biso 1.0 O 8 f
O8 1.0000000000 0.7595500000 0.1647100000 0.4294600000  Biso 1.0 O 8 f
O9 1.0000000000 0.2632300000 0.9385900000 0.7551600000  Biso 1.0 O 8 f
Si14 1.0000000000 0.7958500000 0.0196500000 0.3587300000  Biso 1.0 Si 8 f
Si15 1.0000000000 0.7483400000 0.1025000000 0.1335200000  Biso 1.0 Si 8 f
Si16 1.0000000000 0.4703600000 0.5939700000 0.6380500000  Biso 1.0 Si 8 f
