# 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:  KH2PO4 H22

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC4D_tI40_122_e_b_e_a-001

# Last updated on 2024/08/02

data_H16K4O16P4
_pd_phase_name H16K4O16P4
_cell_length_a  7.4264000000
_cell_length_b  7.4264000000
_cell_length_c  6.9310000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I-42d'
_symmetry_Int_Tables_Number  122
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+1/2,y,-z+3/4
  6  x+1/2,-y,-z+3/4
  7  -y+1/2,-x,z+3/4
  8  y+1/2,x,z+3/4
  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,y+1/2,-z+1/4
  14  x,-y+1/2,-z+1/4
  15  -y,-x+1/2,z+1/4
  16  y,x+1/2,z+1/4
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
K2 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 K 4 a
P4 1.0000000000 0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 P 4 b
H1 1.0000000000 0.7728700000 0.6486700000 0.8726600000  Biso 1.0 H 16 e
O3 1.0000000000 0.9171700000 0.6493300000 0.8767500000  Biso 1.0 O 16 e
