# 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:  Ca4O10Ti3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B10C3_oP68_61_2c_5c_ac-001

# Last updated on 2024/08/01

data_Ca16O40Ti12
_pd_phase_name Ca16O40Ti12
_cell_length_a  5.4337000000
_cell_length_b  27.1432000000
_cell_length_c  5.4083000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  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
Ti8 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ti 4 a
Ca1 1.0000000000 0.9665000000 0.5693000000 0.9962000000  Biso 1.0 Ca 8 c
Ca2 1.0000000000 0.5238000000 0.7053000000 0.5079000000  Biso 1.0 Ca 8 c
O3 1.0000000000 0.5142000000 0.5708000000 0.0668000000  Biso 1.0 O 8 c
O4 1.0000000000 0.4858000000 0.7111800000 0.9452000000  Biso 1.0 O 8 c
O5 1.0000000000 0.2115000000 0.6321000000 0.7875000000  Biso 1.0 O 8 c
O6 1.0000000000 0.7885000000 0.6499000000 0.2125000000  Biso 1.0 O 8 c
O7 1.0000000000 0.2885000000 0.4900000000 0.2901000000  Biso 1.0 O 8 c
Ti9 1.0000000000 0.5000000000 0.6426000000 0.0027000000  Biso 1.0 Ti 8 c
