# 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:  Ba2O8Si2Ti fresnoite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B8C2D_tP26_100_c_abcd_c_a-001

# Last updated on 2024/08/01

data_Ba4O16Si4Ti2
_pd_phase_name Ba4O16Si4Ti2
_cell_length_a  8.5270000000
_cell_length_b  8.5270000000
_cell_length_c  5.2104000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4bm'
_symmetry_Int_Tables_Number  100
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+1/2,z
  6  -x+1/2,y+1/2,z
  7  -y+1/2,-x+1/2,z
  8  y+1/2,x+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 0.7904000000  Biso 1.0 O 2 a
Ti7 1.0000000000 0.0000000000 0.0000000000 0.4646000000  Biso 1.0 Ti 2 a
O3 1.0000000000 0.5000000000 0.0000000000 0.3707000000  Biso 1.0 O 2 b
Ba1 1.0000000000 0.3270100000 0.8270100000 0.0000000000  Biso 1.0 Ba 4 c
O4 1.0000000000 0.1259000000 0.6259000000 0.7949000000  Biso 1.0 O 4 c
Si6 1.0000000000 0.1282000000 0.6282000000 0.4871000000  Biso 1.0 Si 4 c
O5 1.0000000000 0.2924000000 0.5772000000 0.3571000000  Biso 1.0 O 8 d
