# 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:  BaO3Ti

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_tP5_99_b_ac_a-001

# Last updated on 2024/08/01

data_Ba1O3Ti1
_pd_phase_name Ba1O3Ti1
_cell_length_a  3.9860000000
_cell_length_b  3.9860000000
_cell_length_c  4.0260000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4mm'
_symmetry_Int_Tables_Number  99
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,-y,z
  6  -x,y,z
  7  -y,-x,z
  8  y,x,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 0.9770000000  Biso 1.0 O 1 a
Ti4 1.0000000000 -0.0000000000 0.0000000000 0.5150000000  Biso 1.0 Ti 1 a
Ba1 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Ba 1 b
O3 1.0000000000 0.5000000000 0.0000000000 0.4860000000  Biso 1.0 O 2 c
