# 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 koechlinite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC6_oP36_29_2a_a_6a-001

# Last updated on 2024/08/01

data_Bi8Mo4O24
_pd_phase_name Bi8Mo4O24
_cell_length_a  5.4822000000
_cell_length_b  16.1986000000
_cell_length_c  5.5091000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pca2_{1}'
_symmetry_Int_Tables_Number  29
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y,z
  4  -x+1/2,y,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 0.5180000000 0.4232000000 0.9814000000  Biso 1.0 Bi 4 a
Bi2 1.0000000000 0.4822000000 0.0783000000 0.9897000000  Biso 1.0 Bi 4 a
Mo3 1.0000000000 0.0028000000 0.2488000000 0.0000000000  Biso 1.0 Mo 4 a
O4 1.0000000000 0.0556000000 0.1407000000 0.0959000000  Biso 1.0 O 4 a
O5 1.0000000000 0.2594000000 0.9983000000 0.2776000000  Biso 1.0 O 4 a
O6 1.0000000000 0.2360000000 0.5006000000 0.2664000000  Biso 1.0 O 4 a
O7 1.0000000000 0.6917000000 0.2322000000 0.2524000000  Biso 1.0 O 4 a
O8 1.0000000000 0.2121000000 0.2634000000 0.3550000000  Biso 1.0 O 4 a
O9 1.0000000000 0.5654000000 0.3589000000 0.5700000000  Biso 1.0 O 4 a
