# 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:  Bi2MoO6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC6_mP144_14_8e_4e_24e-001

# Last updated on 2024/08/01

data_Bi32Mo16O96
_pd_phase_name Bi32Mo16O96
_cell_length_a  18.1897144971
_cell_length_b  22.4296000000
_cell_length_c  5.5848900000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  108.3773762543
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Bi1 1.0000000000 0.9050000000 0.1934000000 0.9020000000  Biso 1.0 Bi 4 e
Bi2 1.0000000000 0.7419000000 0.0713000000 0.7239000000  Biso 1.0 Bi 4 e
Bi3 1.0000000000 0.7434000000 0.1877000000 0.3194000000  Biso 1.0 Bi 4 e
Bi4 1.0000000000 0.5916000000 0.0676000000 0.0876000000  Biso 1.0 Bi 4 e
Bi5 1.0000000000 0.5911000000 0.1891000000 0.6571000000  Biso 1.0 Bi 4 e
Bi6 1.0000000000 0.4299000000 0.1927000000 0.9099000000  Biso 1.0 Bi 4 e
Bi7 1.0000000000 0.2577000000 0.1956000000 0.2607000000  Biso 1.0 Bi 4 e
Bi8 1.0000000000 0.0906000000 0.0643000000 0.0726000000  Biso 1.0 Bi 4 e
Mo10 1.0000000000 0.4112000000 0.0708000000 0.4002000000  Biso 1.0 Mo 4 e
Mo11 1.0000000000 0.2296000000 0.0611000000 0.7316000000  Biso 1.0 Mo 4 e
Mo12 1.0000000000 0.0815000000 0.1818000000 0.5705000000  Biso 1.0 Mo 4 e
Mo9 1.0000000000 0.9169000000 0.0580000000 0.4219000000  Biso 1.0 Mo 4 e
O13 1.0000000000 0.9735000000 0.1009000000 0.6645000000  Biso 1.0 O 4 e
O14 1.0000000000 0.9689000000 0.0252000000 0.2359000000  Biso 1.0 O 4 e
O15 1.0000000000 0.8484000000 0.2463000000 0.0974000000  Biso 1.0 O 4 e
O16 1.0000000000 0.6724000000 0.1152000000 0.9184000000  Biso 1.0 O 4 e
O17 1.0000000000 0.6691000000 0.2501000000 0.9151000000  Biso 1.0 O 4 e
O18 1.0000000000 0.3646000000 0.0066000000 0.2396000000  Biso 1.0 O 4 e
O19 1.0000000000 0.4919000000 0.0959000000 0.2929000000  Biso 1.0 O 4 e
O20 1.0000000000 0.4867000000 0.2508000000 0.7177000000  Biso 1.0 O 4 e
O21 1.0000000000 0.4569000000 0.0442000000 0.7179000000  Biso 1.0 O 4 e
O22 1.0000000000 0.3628000000 0.1360000000 0.4458000000  Biso 1.0 O 4 e
O23 1.0000000000 0.3236000000 0.2482000000 0.0816000000  Biso 1.0 O 4 e
O24 1.0000000000 0.2963000000 0.0066000000 0.6723000000  Biso 1.0 O 4 e
O25 1.0000000000 0.1774000000 0.0227000000 0.9074000000  Biso 1.0 O 4 e
O26 1.0000000000 0.1841000000 0.0984000000 0.4191000000  Biso 1.0 O 4 e
O27 1.0000000000 0.1568000000 0.2285000000 0.5408000000  Biso 1.0 O 4 e
O28 1.0000000000 0.1290000000 0.1380000000 0.8430000000  Biso 1.0 O 4 e
O29 1.0000000000 0.8637000000 0.0104000000 0.5837000000  Biso 1.0 O 4 e
O30 1.0000000000 0.8013000000 0.1520000000 0.6993000000  Biso 1.0 O 4 e
O31 1.0000000000 0.8474000000 0.1026000000 0.2224000000  Biso 1.0 O 4 e
O32 1.0000000000 0.6651000000 0.1148000000 0.4071000000  Biso 1.0 O 4 e
O33 1.0000000000 0.5390000000 0.1518000000 0.9390000000  Biso 1.0 O 4 e
O34 1.0000000000 0.2924000000 0.1158000000 0.9224000000  Biso 1.0 O 4 e
O35 1.0000000000 0.0099000000 0.2273000000 0.6199000000  Biso 1.0 O 4 e
O36 1.0000000000 0.0438000000 0.1440000000 0.2688000000  Biso 1.0 O 4 e
