# 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:  Mo17O47

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A17B47_oP128_32_a8c_a23c-001

# Last updated on 2024/08/01

data_Mo34O94
_pd_phase_name Mo34O94
_cell_length_a  21.6100000000
_cell_length_b  19.6300000000
_cell_length_c  3.9510000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pba2'
_symmetry_Int_Tables_Number  32
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
Mo1 1.0000000000 0.0000000000 0.0000000000 0.5790000000  Biso 1.0 Mo 2 a
O10 1.0000000000 0.0000000000 0.0000000000 0.0330000000  Biso 1.0 O 2 a
Mo2 1.0000000000 0.0239800000 0.2612600000 0.5860000000  Biso 1.0 Mo 4 c
Mo3 1.0000000000 0.1289900000 0.1184500000 0.4177000000  Biso 1.0 Mo 4 c
Mo4 1.0000000000 0.1364800000 0.3989700000 0.4329000000  Biso 1.0 Mo 4 c
Mo5 1.0000000000 0.2426000000 0.2568400000 0.5790000000  Biso 1.0 Mo 4 c
Mo6 1.0000000000 0.2882500000 0.0655600000 0.5848000000  Biso 1.0 Mo 4 c
Mo7 1.0000000000 0.3828500000 0.1933300000 0.4334000000  Biso 1.0 Mo 4 c
Mo8 1.0000000000 0.3851900000 0.3663700000 0.4205000000  Biso 1.0 Mo 4 c
Mo9 1.0000000000 0.4656100000 0.0551400000 0.5551000000  Biso 1.0 Mo 4 c
O11 1.0000000000 0.0225000000 0.2630000000 0.0270000000  Biso 1.0 O 4 c
O12 1.0000000000 0.1310000000 0.1206000000 0.9480000000  Biso 1.0 O 4 c
O13 1.0000000000 0.1349000000 0.4038000000 0.9890000000  Biso 1.0 O 4 c
O14 1.0000000000 0.2465000000 0.2532000000 0.0070000000  Biso 1.0 O 4 c
O15 1.0000000000 0.2882000000 0.0716000000 0.0030000000  Biso 1.0 O 4 c
O16 1.0000000000 0.3810000000 0.1938000000 0.9920000000  Biso 1.0 O 4 c
O17 1.0000000000 0.3919000000 0.3568000000 0.9530000000  Biso 1.0 O 4 c
O18 1.0000000000 0.4649000000 0.0579000000 0.9990000000  Biso 1.0 O 4 c
O19 1.0000000000 0.0767000000 0.0429000000 0.5050000000  Biso 1.0 O 4 c
O20 1.0000000000 0.0612000000 0.1790000000 0.5140000000  Biso 1.0 O 4 c
O21 1.0000000000 0.0930000000 0.3224000000 0.5210000000  Biso 1.0 O 4 c
O22 1.0000000000 0.0585000000 0.4581000000 0.4830000000  Biso 1.0 O 4 c
O23 1.0000000000 0.2048000000 0.0683000000 0.4860000000  Biso 1.0 O 4 c
O24 1.0000000000 0.1788000000 0.1999000000 0.5030000000  Biso 1.0 O 4 c
O25 1.0000000000 0.2064000000 0.3388000000 0.5030000000  Biso 1.0 O 4 c
O26 1.0000000000 0.1892000000 0.4792000000 0.5380000000  Biso 1.0 O 4 c
O27 1.0000000000 0.2969000000 0.1672000000 0.4900000000  Biso 1.0 O 4 c
O28 1.0000000000 0.3297000000 0.2778000000 0.4810000000  Biso 1.0 O 4 c
O29 1.0000000000 0.3266000000 0.4217000000 0.4650000000  Biso 1.0 O 4 c
O30 1.0000000000 0.3764000000 0.0925000000 0.4940000000  Biso 1.0 O 4 c
O31 1.0000000000 0.4697000000 0.1567000000 0.4770000000  Biso 1.0 O 4 c
O32 1.0000000000 0.4396000000 0.2746000000 0.4830000000  Biso 1.0 O 4 c
O33 1.0000000000 0.4595000000 0.4132000000 0.4810000000  Biso 1.0 O 4 c
