# 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:  Li2So4.H2O (H4_8)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C5D_mP20_4_2a_2a_5a_a-001

# Last updated on 2024/07/29

data_A2B2C5D_mP20_4_2a_2a_5a_a-001
_pd_phase_name A2B2C5D_mP20_4_2a_2a_5a_a-001
_cell_length_a  5.4490000000
_cell_length_b  4.8320000000
_cell_length_c  8.1370000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.1900000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}'
_symmetry_Int_Tables_Number  4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,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
H1  1.0000000000 0.0293300000 0.3899500000 0.6885800000  Biso 1.0 H  2 a
H2  1.0000000000 0.9932700000 0.6314900000 0.5542700000  Biso 1.0 H  2 a
Li3 1.0000000000 0.6969000000 0.4963800000 0.0074100000  Biso 1.0 Li 2 a
Li4 1.0000000000 0.4395400000 0.4896800000 0.6047600000  Biso 1.0 Li 2 a
O5  1.0000000000 0.9791300000 0.0740900000 0.8287800000  Biso 1.0 O  2 a
O6  1.0000000000 0.5627600000 0.1111100000 0.6214300000  Biso 1.0 O  2 a
O7  1.0000000000 0.6019300000 0.1207600000 0.9236600000  Biso 1.0 O  2 a
O8  1.0000000000 0.6753800000 0.6962700000 0.7902500000  Biso 1.0 O  2 a
O9  1.0000000000 0.0863500000 0.4643600000 0.5962100000  Biso 1.0 O  2 a
S10 1.0000000000 0.7077100000 0.0000000000 0.7919500000  Biso 1.0 S  2 a
