# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL 
# doi: 10.1016/j.commatsci.2017.01.017 (part 1)
# doi: 10.1016/j.commatsci.2018.10.043 (part 2)
# doi: 10.1016/j.commatsci.2021.110450 (part 3)
# doi: 10.1016/j.commatsci.2024.112988 (part 4)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/CaV4O9

# Last updated on 2024/11/14

data_CaV4O9
_pd_phase_name CaV4O9
_cell_length_a  8.3330000000
_cell_length_b  8.3330000000
_cell_length_c  5.0080000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/n'
_symmetry_Int_Tables_Number  85
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z
  4  y+1/2,-x+1/2,z
  5  -x+1/2,-y+1/2,-z
  6  x+1/2,y+1/2,-z
  7  y,-x,-z
  8  -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
O1  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O  2 a
Ca2 1.0000000000 0.0000000000 0.5000000000 0.6674000000  Biso 1.0 Ca 2 c
O3  1.0000000000 0.7940000000 0.6070000000 0.9640000000  Biso 1.0 O  8 g
O4  1.0000000000 0.9270000000 0.7490000000 0.4390000000  Biso 1.0 O  8 g
V5  1.0000000000 0.9084000000 0.7866000000 0.1256000000  Biso 1.0 V  8 g
