# 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:  K2O5Ti2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5C2_mC18_12_i_a2i_i-001

# Last updated on 2024/08/01

data_K2O5Ti2
_pd_phase_name K2O5Ti2
_cell_length_a  11.3700000000
_cell_length_b  3.8000000000
_cell_length_c  6.6200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  100.1000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
O2  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O  2 a
K1  1.0000000000 0.5978000000 0.0000000000 0.3561000000  Biso 1.0 K  4 i
O3  1.0000000000 0.8720000000 0.0000000000 0.3360000000  Biso 1.0 O  4 i
O4  1.0000000000 0.6750000000 0.0000000000 0.9920000000  Biso 1.0 O  4 i
Ti5 1.0000000000 0.8505000000 0.0000000000 0.0928000000  Biso 1.0 Ti 4 i
