# 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:  BaC2CaO6 paralstonite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2CD6_hP30_150_e_c2d_f_3g-001

# Last updated on 2024/08/01

data_Ba3C6Ca3O18
_pd_phase_name Ba3C6Ca3O18
_cell_length_a  8.6920000000
_cell_length_b  8.6920000000
_cell_length_c  6.1480000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P321'
_symmetry_Int_Tables_Number  150
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-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 0.0000000000 0.2670000000  Biso 1.0 C 2 c
C3 1.0000000000 0.3333300000 0.6666700000 0.3560000000  Biso 1.0 C 2 d
C4 1.0000000000 0.3333300000 0.6666700000 0.8170000000  Biso 1.0 C 2 d
Ba1 1.0000000000 0.6870000000 0.0000000000 0.0000000000  Biso 1.0 Ba 3 e
Ca5 1.0000000000 0.3586000000 0.0000000000 0.5000000000  Biso 1.0 Ca 3 f
O6 1.0000000000 0.1910000000 0.6770000000 0.3550000000  Biso 1.0 O 6 g
O7 1.0000000000 0.1730000000 0.5170000000 0.8220000000  Biso 1.0 O 6 g
O8 1.0000000000 0.1500000000 0.0010000000 0.2550000000  Biso 1.0 O 6 g
