# 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:  Cd2O7Re2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C2_tI44_98_f_acde_f-001

# Last updated on 2024/08/01

data_Cd2O7Re2
_pd_phase_name Cd2O7Re2
_cell_length_a  7.2313000000
_cell_length_b  7.2313000000
_cell_length_c  10.2282000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4_{1}22'
_symmetry_Int_Tables_Number  98
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z+1/2
  3  -y,x+1/2,z+1/4
  4  y+1/2,-x,z+3/4
  5  -x+1/2,y,-z+3/4
  6  x,-y+1/2,-z+1/4
  7  y+1/2,x+1/2,-z+1/2
  8  -y,-x,-z
  9  x+1/2,y+1/2,z+1/2
  10  -x,-y,z
  11  -y+1/2,x,z+3/4
  12  y,-x+1/2,z+1/4
  13  -x,y+1/2,-z+1/4
  14  x+1/2,-y,-z+3/4
  15  y,x,-z
  16  -y+1/2,-x+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 0.0000000000 0.6895200000  Biso 1.0 O  8 c
O4  1.0000000000 0.6880000000 0.6880000000 0.0000000000  Biso 1.0 O  8 d
O5  1.0000000000 0.6970000000 0.3030000000 0.0000000000  Biso 1.0 O  8 e
Cd1 1.0000000000 0.9959000000 0.2500000000 0.1250000000  Biso 1.0 Cd 8 f
Re6 1.0000000000 0.5033000000 0.2500000000 0.1250000000  Biso 1.0 Re 8 f
