# 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:  Ce3N11Si6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B11C6_tP40_100_ac_bc2d_cd-001

# Last updated on 2024/08/01

data_Ce6N22Si12
_pd_phase_name Ce6N22Si12
_cell_length_a  10.1310000000
_cell_length_b  10.1310000000
_cell_length_c  4.8470000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4bm'
_symmetry_Int_Tables_Number  100
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+1/2,-y+1/2,z
  6  -x+1/2,y+1/2,z
  7  -y+1/2,-x+1/2,z
  8  y+1/2,x+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
Ce1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ce 2 a
N3 1.0000000000 0.5000000000 0.0000000000 0.0672000000  Biso 1.0 N 2 b
Ce2 1.0000000000 0.1811100000 0.6811100000 0.0154000000  Biso 1.0 Ce 4 c
N4 1.0000000000 0.6536000000 0.1536000000 0.6912000000  Biso 1.0 N 4 c
Si7 1.0000000000 0.6174000000 0.1174000000 0.0432000000  Biso 1.0 Si 4 c
N5 1.0000000000 0.5814000000 0.6780000000 0.6402000000  Biso 1.0 N 8 d
N6 1.0000000000 0.7288000000 0.5740000000 0.1742000000  Biso 1.0 N 8 d
Si8 1.0000000000 0.7098000000 0.5782000000 0.5334000000  Biso 1.0 Si 8 d
