# 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:  Gd2Mo3O12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C12_mC68_15_f_ef_6f-001

# Last updated on 2024/08/01

data_Gd8Mo12O48
_pd_phase_name Gd8Mo12O48
_cell_length_a  7.5487300000
_cell_length_b  11.4389700000
_cell_length_c  11.4680000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  109.3176000000
_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
Mo2 1.0000000000 -0.0000000000 0.1276000000 0.2500000000  Biso 1.0 Mo 4 e
Gd1 1.0000000000 0.8320200000 0.8766800000 0.4092400000  Biso 1.0 Gd 8 f
Mo3 1.0000000000 0.6494000000 0.8884100000 0.0599400000  Biso 1.0 Mo 8 f
O4 1.0000000000 0.1675000000 0.0413000000 0.2187000000  Biso 1.0 O 8 f
O5 1.0000000000 0.1367000000 0.2071000000 0.3917000000  Biso 1.0 O 8 f
O6 1.0000000000 0.7448000000 0.8140000000 0.2017000000  Biso 1.0 O 8 f
O7 1.0000000000 0.8607000000 0.9563000000 0.0396000000  Biso 1.0 O 8 f
O8 1.0000000000 0.5455000000 0.9605000000 0.4044000000  Biso 1.0 O 8 f
O9 1.0000000000 0.4555000000 0.2157000000 0.0586000000  Biso 1.0 O 8 f
