# 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:  BaCCaO3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_mC10_5_b_a_ac-001

# Last updated on 2024/08/01

data_Ba2C2O6
_pd_phase_name Ba2C2O6
_cell_length_a  6.7064000000
_cell_length_b  5.1186000000
_cell_length_c  4.2067000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  109.2840000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -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
C2 1.0000000000 0.0000000000 0.6259000000 0.0000000000  Biso 1.0 C 2 a
O3 1.0000000000 -0.0000000000 0.8722000000 0.0000000000  Biso 1.0 O 2 a
Ba1 1.0000000000 -0.0000000000 0.1030000000 0.5000000000  Biso 1.0 Ba 2 b
O4 1.0000000000 0.3957000000 0.0037000000 0.7367000000  Biso 1.0 O 4 c
