# 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:  KCsMoP2O9

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD9E2_hP84_170_a_a_a_9a_2a-001 

# Last updated on 2026/02/18

data_KCsMoP2O9
_pd_phase_name KCsMoP2O9
_cell_length_a  8.4460000000
_cell_length_b  8.4460000000
_cell_length_c  21.9980000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{5}'
_symmetry_Int_Tables_Number  170
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+2/3
  3  -x+y,-x,z+1/3
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/6
  6  x-y,x,z+5/6
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 0.4924800000 0.5050100000 0.1599280000  Biso 1.0 Cs 6 a
K2  1.0000000000 0.0526700000 0.0309000000 0.0742400000  Biso 1.0 K  6 a
Mo3 1.0000000000 0.4779600000 0.5044600000 0.3414790000  Biso 1.0 Mo 6 a
O4  1.0000000000 0.5378000000 0.6775000000 0.2917100000  Biso 1.0 O  6 a
O5  1.0000000000 0.4126000000 0.3247000000 0.2935400000  Biso 1.0 O  6 a
O6  1.0000000000 0.2973000000 0.0604000000 0.1624300000  Biso 1.0 O  6 a
O7  1.0000000000 0.1756000000 0.7332000000 0.1879500000  Biso 1.0 O  6 a
O8  1.0000000000 0.3038000000 0.8486000000 0.0826400000  Biso 1.0 O  6 a
O9  1.0000000000 0.5004000000 0.9204000000 0.1757200000  Biso 1.0 O  6 a
O10 1.0000000000 0.8069000000 0.9611000000 0.1575000000  Biso 1.0 O  6 a
O11 1.0000000000 0.7659000000 0.2265000000 0.1895600000  Biso 1.0 O  6 a
O12 1.0000000000 0.6783000000 0.0991000000 0.0841300000  Biso 1.0 O  6 a
P13 1.0000000000 0.7005900000 0.0552700000 0.1491600000  Biso 1.0 P  6 a
P14 1.0000000000 0.3123000000 0.8975100000 0.1496700000  Biso 1.0 P  6 a
