# 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:  MoO11P3Si

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB11C3D_mC128_15_f_ae10f_3f_f-001

# Last updated on 2024/08/01

data_Mo8O88P24Si8
_pd_phase_name Mo8O88P24Si8
_cell_length_a  14.5840000000
_cell_length_b  8.4160000000
_cell_length_c  23.5704200000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.5879400000
_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
O2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 4 a
O3 1.0000000000 -0.0000000000 0.7841000000 0.2500000000  Biso 1.0 O 4 e
Mo1 1.0000000000 0.6364500000 0.0000000000 0.9773300000  Biso 1.0 Mo 8 f
O10 1.0000000000 0.2140000000 0.3150700000 0.0704500000  Biso 1.0 O 8 f
O11 1.0000000000 0.1919900000 0.6626400000 0.0707500000  Biso 1.0 O 8 f
O12 1.0000000000 0.5830000000 0.8517200000 0.8817700000  Biso 1.0 O 8 f
O13 1.0000000000 0.5463000000 0.1852700000 0.8817900000  Biso 1.0 O 8 f
O4 1.0000000000 0.3979500000 0.9632600000 0.8817200000  Biso 1.0 O 8 f
O5 1.0000000000 0.6080800000 0.3921300000 0.7499500000  Biso 1.0 O 8 f
O6 1.0000000000 0.1347600000 0.8788600000 0.6593400000  Biso 1.0 O 8 f
O7 1.0000000000 0.1908200000 0.1770800000 0.6594300000  Biso 1.0 O 8 f
O8 1.0000000000 0.6878000000 0.9439600000 0.8404700000  Biso 1.0 O 8 f
O9 1.0000000000 0.3763900000 0.5226800000 0.0705900000  Biso 1.0 O 8 f
P14 1.0000000000 0.6459300000 0.7975600000 0.8580500000  Biso 1.0 P 8 f
P15 1.0000000000 0.2918800000 0.8484400000 0.8580400000  Biso 1.0 P 8 f
P16 1.0000000000 0.0057000000 0.8539800000 0.6419800000  Biso 1.0 P 8 f
Si17 1.0000000000 0.1580700000 0.0000700000 0.6185300000  Biso 1.0 Si 8 f
