# 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:  Cs4Mo5P2O22

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B5C22D2_oC132_20_abc_a2c_2a10c_c-001 

# Last updated on 2026/02/20

data_Cs4Mo5P2O22
_pd_phase_name Cs4Mo5P2O22
_cell_length_a  20.4850000000
_cell_length_b  6.6220000000
_cell_length_c  17.7480000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C222_{1}'
_symmetry_Int_Tables_Number  20
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+1/2
  4  x,-y,-z
  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+1/2
  8  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
Cs1 1.0000000000 0.9089100000 0.0000000000 0.0000000000  Biso 1.0 Cs 4 a
Mo4 1.0000000000 0.7268600000 0.0000000000 0.0000000000  Biso 1.0 Mo 4 a
O7  1.0000000000 0.1170000000 0.0000000000 0.0000000000  Biso 1.0 O  4 a
O8  1.0000000000 0.4543000000 0.0000000000 0.0000000000  Biso 1.0 O  4 a
Cs2 1.0000000000 0.0000000000 0.0295300000 0.2500000000  Biso 1.0 Cs 4 b
Cs3 1.0000000000 0.2664500000 0.0127400000 0.8492500000  Biso 1.0 Cs 8 c
Mo5 1.0000000000 0.4742500000 0.9906200000 0.8951700000  Biso 1.0 Mo 8 c
Mo6 1.0000000000 0.1332100000 0.5564900000 0.8446600000  Biso 1.0 Mo 8 c
O9  1.0000000000 0.0265000000 0.7997000000 0.0618000000  Biso 1.0 O  8 c
O10 1.0000000000 0.0702000000 0.6924000000 0.9363000000  Biso 1.0 O  8 c
O11 1.0000000000 0.2789000000 0.3240000000 0.9648000000  Biso 1.0 O  8 c
O12 1.0000000000 0.2013000000 0.6459000000 0.9120000000  Biso 1.0 O  8 c
O13 1.0000000000 0.4426000000 0.2177000000 0.8686000000  Biso 1.0 O  8 c
O14 1.0000000000 0.4182000000 0.8259000000 0.8612000000  Biso 1.0 O  8 c
O15 1.0000000000 0.1364000000 0.7616000000 0.7879000000  Biso 1.0 O  8 c
O16 1.0000000000 0.0456000000 0.4634000000 0.8272000000  Biso 1.0 O  8 c
O17 1.0000000000 0.1746000000 0.3763000000 0.7951000000  Biso 1.0 O  8 c
O18 1.0000000000 0.1418000000 0.6682000000 0.0523000000  Biso 1.0 O  8 c
P19 1.0000000000 0.0861900000 0.7815000000 0.0134200000  Biso 1.0 P  8 c
