# 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:  Cl9PV

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9BC_oC44_39_3c3d_a_c-001

# Last updated on 2024/08/01

data_Cl36P4V4
_pd_phase_name Cl36P4V4
_cell_length_a  6.2123847492
_cell_length_b  11.8169318535
_cell_length_c  16.3081100040
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Aem2'
_symmetry_Int_Tables_Number  39
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y+1/2,z
  4  -x,y+1/2,z
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x,-y,z+1/2
  8  -x,y,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
P7 1.0000000000 0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 P 4 a
Cl1 1.0000000000 0.2673000000 0.2500000000 0.7493000000  Biso 1.0 Cl 4 c
Cl2 1.0000000000 0.6176000000 0.2500000000 0.8879000000  Biso 1.0 Cl 4 c
Cl3 1.0000000000 0.6246000000 0.2500000000 0.6059000000  Biso 1.0 Cl 4 c
V8 1.0000000000 0.6191000000 0.2500000000 0.7476000000  Biso 1.0 V 4 c
Cl4 1.0000000000 0.2266000000 0.5857000000 0.7459000000  Biso 1.0 Cl 8 d
Cl5 1.0000000000 0.1789000000 0.5932000000 0.0649000000  Biso 1.0 Cl 8 d
Cl6 1.0000000000 0.1800000000 0.0948000000 0.9281000000  Biso 1.0 Cl 8 d
