# 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:  CCeFO3 bastn G71

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD3_hP36_190_h_g_af_hi-001

# Last updated on 2024/08/01

data_C6Ce6F6O18
_pd_phase_name C6Ce6F6O18
_cell_length_a  7.1175000000
_cell_length_b  7.1175000000
_cell_length_c  9.7619000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-62c'
_symmetry_Int_Tables_Number  190
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  x,y,-z+1/2
  5  -y,x-y,-z+1/2
  6  -x+y,-x,-z+1/2
  7  y,x,-z
  8  x-y,-y,-z
  9  -x,-x+y,-z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,z+1/2
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
F3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 F 2 a
F4 1.0000000000 0.3333300000 0.6666700000 0.4490000000  Biso 1.0 F 4 f
Ce2 1.0000000000 0.3394100000 0.0000000000 0.0000000000  Biso 1.0 Ce 6 g
C1 1.0000000000 0.0320000000 0.7100000000 0.2500000000  Biso 1.0 C 6 h
O5 1.0000000000 0.2070000000 0.8910000000 0.2500000000  Biso 1.0 O 6 h
O6 1.0000000000 0.3245000000 0.3828000000 0.6354000000  Biso 1.0 O 12 i
