# 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:  CaCu6O18P4Rb2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C18D4E2_mC62_5_b_2a2c_9c_2c_c-001

# Last updated on 2024/08/01

data_Ca2Cu12O36P8Rb4
_pd_phase_name Ca2Cu12O36P8Rb4
_cell_length_a  16.8913000000
_cell_length_b  5.6406000000
_cell_length_c  19.3517693837
_cell_angle_alpha  90.0000000000
_cell_angle_beta  154.4724351008
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  4  -x+1/2,y+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
Cu2 1.0000000000 -0.0000000000 0.4211100000 -0.0000000000  Biso 1.0 Cu 2 a
Cu3 1.0000000000 -0.0000000000 0.9130000000 -0.0000000000  Biso 1.0 Cu 2 a
Ca1 1.0000000000 0.0000000000 0.6753100000 0.5000000000  Biso 1.0 Ca 2 b
Cu4 1.0000000000 0.7059000000 0.2417900000 0.0273300000  Biso 1.0 Cu 4 c
Cu5 1.0000000000 0.1904300000 0.6821600000 0.2743900000  Biso 1.0 Cu 4 c
O10 1.0000000000 0.9001000000 0.9565000000 0.3429000000  Biso 1.0 O 4 c
O11 1.0000000000 0.1426000000 0.2838000000 0.5248000000  Biso 1.0 O 4 c
O12 1.0000000000 0.8504800000 0.3504000000 0.0619000000  Biso 1.0 O 4 c
O13 1.0000000000 0.0037800000 0.9485000000 0.1784000000  Biso 1.0 O 4 c
O14 1.0000000000 0.1908900000 0.3236000000 0.3047000000  Biso 1.0 O 4 c
O6 1.0000000000 0.9184500000 0.2304000000 0.2549000000  Biso 1.0 O 4 c
O7 1.0000000000 0.9561000000 0.1756000000 0.0323000000  Biso 1.0 O 4 c
O8 1.0000000000 0.9761900000 0.6655000000 0.0492000000  Biso 1.0 O 4 c
O9 1.0000000000 0.8182300000 0.3856000000 0.2946000000  Biso 1.0 O 4 c
P15 1.0000000000 0.0033800000 0.2009000000 0.1482200000  Biso 1.0 P 4 c
P16 1.0000000000 0.9416300000 0.2069300000 0.3517300000  Biso 1.0 P 4 c
Rb17 1.0000000000 0.0523900000 0.7062300000 0.3424800000  Biso 1.0 Rb 4 c
