# 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:  Cu2Mo3O12Rb2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C12D2_mC152_15_2f_3f_12f_aef-001

# Last updated on 2024/08/01

data_Cu16Mo24O96Rb16
_pd_phase_name Cu16Mo24O96Rb16
_cell_length_a  27.6280000000
_cell_length_b  5.1018000000
_cell_length_c  38.1012800000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  151.0828700000
_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
Rb18 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Rb 4 a
Rb19 1.0000000000 0.0000000000 0.5473000000 0.2500000000  Biso 1.0 Rb 4 e
Cu1 1.0000000000 0.7200900000 0.0125000000 0.5474900000  Biso 1.0 Cu 8 f
Cu2 1.0000000000 0.1041800000 0.9863000000 0.9537500000  Biso 1.0 Cu 8 f
Mo3 1.0000000000 0.8398700000 0.4848000000 0.5731200000  Biso 1.0 Mo 8 f
Mo4 1.0000000000 0.0441700000 0.5018000000 0.6107800000  Biso 1.0 Mo 8 f
Mo5 1.0000000000 0.2278800000 0.5124000000 0.8643200000  Biso 1.0 Mo 8 f
O10 1.0000000000 0.8486000000 0.3746000000 0.8030000000  Biso 1.0 O 8 f
O11 1.0000000000 0.9328000000 0.5467000000 0.9187000000  Biso 1.0 O 8 f
O12 1.0000000000 0.9805000000 0.8066000000 0.8828000000  Biso 1.0 O 8 f
O13 1.0000000000 0.0625000000 0.2853000000 0.9538000000  Biso 1.0 O 8 f
O14 1.0000000000 0.3822000000 0.8328000000 0.2151000000  Biso 1.0 O 8 f
O15 1.0000000000 0.2135000000 0.0429000000 0.1383000000  Biso 1.0 O 8 f
O16 1.0000000000 0.2961000000 0.2947000000 0.1299000000  Biso 1.0 O 8 f
O17 1.0000000000 0.1896000000 0.7869000000 0.0567000000  Biso 1.0 O 8 f
O6 1.0000000000 0.4357000000 0.2360000000 0.1315000000  Biso 1.0 O 8 f
O7 1.0000000000 0.3723000000 0.7981000000 0.1259000000  Biso 1.0 O 8 f
O8 1.0000000000 0.1695000000 0.6850000000 0.9734000000  Biso 1.0 O 8 f
O9 1.0000000000 0.2266000000 0.1928000000 0.0179000000  Biso 1.0 O 8 f
Rb20 1.0000000000 0.7960500000 0.9470000000 0.7267400000  Biso 1.0 Rb 8 f
