# 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:  BeSO4.4H2O (K4_3)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8C8D_tI72_120_b_2i_2i_c-001

# Last updated on 2024/07/30

data_AB8C8D_tI72_120_b_2i_2i_c-001
_pd_phase_name AB8C8D_tI72_120_b_2i_2i_c-001
_cell_length_a  7.9900000000
_cell_length_b  7.9900000000
_cell_length_c  10.6880000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-4c2'
_symmetry_Int_Tables_Number  120
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  x,-y,z+1/2
  6  -x,y,z+1/2
  7  y,x,-z+1/2
  8  -y,-x,-z+1/2
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  x+1/2,-y+1/2,z
  14  -x+1/2,y+1/2,z
  15  y+1/2,x+1/2,-z
  16  -y+1/2,-x+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
Be1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Be 4 b
S6  1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 S  4 c
H2  1.0000000000 0.2272900000 0.4569600000 0.1310600000  Biso 1.0 H 16 i
H3  1.0000000000 0.1229000000 0.2841800000 0.1362800000  Biso 1.0 H 16 i
O4  1.0000000000 0.1256300000 0.0840800000 0.0773300000  Biso 1.0 O 16 i
O5  1.0000000000 0.1375800000 0.3956000000 0.1709300000  Biso 1.0 O 16 i
