# 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:  C2H2O5Rb2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4D2_mC36_15_f_e_2f_f-001

# Last updated on 2024/08/01

data_C8H4O16Rb8
_pd_phase_name C8H4O16Rb8
_cell_length_a  9.6620000000
_cell_length_b  6.3500000000
_cell_length_c  16.9548910592
_cell_angle_alpha  90.0000000000
_cell_angle_beta  141.9142693540
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
H2 1.0000000000 0.0000000000 0.2233000000 0.2500000000  Biso 1.0 H 4 e
C1 1.0000000000 0.0442000000 0.0716000000 0.0546000000  Biso 1.0 C 8 f
O3 1.0000000000 0.9788000000 0.0248000000 0.0933000000  Biso 1.0 O 8 f
O4 1.0000000000 0.1702000000 0.2268000000 0.0940000000  Biso 1.0 O 8 f
Rb5 1.0000000000 0.0087000000 0.5656000000 0.1297000000  Biso 1.0 Rb 8 f
