# 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:  CsV(SO4)2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8C2D_hP12_147_a_dg_d_b-001 

# Last updated on 2025/07/28

data_CsVS2O8
_pd_phase_name CsVS2O8
_cell_length_a  4.8680000000
_cell_length_b  4.8680000000
_cell_length_c  8.7670000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3'
_symmetry_Int_Tables_Number  147
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
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
Cs1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cs 1 a
V2  1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 V  1 b
O3  1.0000000000 0.3333333333 0.6666666667 0.1434000000  Biso 1.0 O  2 d
S4  1.0000000000 0.3333333333 0.6666666667 0.3086000000  Biso 1.0 S  2 d
O5  1.0000000000 0.7097000000 0.0704000000 0.6340000000  Biso 1.0 O  6 g
