# 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:  Ca3O7Ti2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B7C2_oC48_36_ab_a3b_b-001

# Last updated on 2024/08/01

data_Ca12O28Ti8
_pd_phase_name Ca12O28Ti8
_cell_length_a  19.5169000000
_cell_length_b  5.4172000000
_cell_length_c  5.4234000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x,-y,z+1/2
  4  -x,y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-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
Ca1 1.0000000000 -0.0000000000 0.7483000000 0.0290000000  Biso 1.0 Ca 4 a
O3 1.0000000000 -0.0000000000 0.1876000000 0.9868000000  Biso 1.0 O 4 a
Ca2 1.0000000000 0.6876000000 0.7590000000 0.4747000000  Biso 1.0 Ca 8 b
O4 1.0000000000 0.6972000000 0.8042000000 0.0132000000  Biso 1.0 O 8 b
O5 1.0000000000 0.5860000000 0.9622000000 0.2883000000  Biso 1.0 O 8 b
O6 1.0000000000 0.6099000000 0.4622000000 0.2117000000  Biso 1.0 O 8 b
Ti7 1.0000000000 0.5989000000 0.2509000000 0.5000000000  Biso 1.0 Ti 8 b
