# 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:  Cs7O

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B_hP24_187_ah2j2kn_j-001

# Last updated on 2024/08/01

data_Cs21O3
_pd_phase_name Cs21O3
_cell_length_a  16.2440000000
_cell_length_b  16.2440000000
_cell_length_c  9.1450000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6m2'
_symmetry_Int_Tables_Number  187
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
  5  -y,x-y,-z
  6  -x+y,-x,-z
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  -y,-x,-z
  11  -x+y,y,-z
  12  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
Cs1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cs 1 a
Cs2 1.0000000000 0.3333300000 0.6666700000 0.2032100000  Biso 1.0 Cs 2 h
Cs3 1.0000000000 0.4491500000 0.5508500000 0.0000000000  Biso 1.0 Cs 3 j
Cs4 1.0000000000 0.7841800000 0.2158200000 0.0000000000  Biso 1.0 Cs 3 j
O8 1.0000000000 0.2519500000 0.7480500000 0.0000000000  Biso 1.0 O 3 j
Cs5 1.0000000000 0.5507200000 0.4492800000 0.5000000000  Biso 1.0 Cs 3 k
Cs6 1.0000000000 0.8877100000 0.1122900000 0.5000000000  Biso 1.0 Cs 3 k
Cs7 1.0000000000 0.1864300000 0.8135700000 0.2199200000  Biso 1.0 Cs 6 n
