# 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:  Cd2Re2O7 (Phase IV)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B7C2_oF88_22_k_bdefghij_k-001

# Last updated on 2024/08/09

data_Cd2Re2O7
_pd_phase_name Cd2Re2O7
_cell_length_a  7.3418897104
_cell_length_b  7.3418897104
_cell_length_c  10.4101000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  89.9977927081
_symmetry_space_group_name_H-M  'I-4m2'
_symmetry_Int_Tables_Number  119
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  x,-y,z
  6  -x,y,z
  7  y,x,-z
  8  -y,-x,-z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  x+1/2,-y+1/2,z+1/2
  14  -x+1/2,y+1/2,z+1/2
  15  y+1/2,x+1/2,-z+1/2
  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  2 a
O3  1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 O  2 c
O5  1.0000000000 0.0000000000 0.0000000000 0.6689000000  Biso 1.0 O  4 e
O6  1.0000000000 0.0000000000 0.5000000000 0.5447000000  Biso 1.0 O  4 f
O4  1.0000000000 0.7000000000 0.7000000000 0.0000000000  Biso 1.0 O  8 g
O7  1.0000000000 0.6795800000 0.1795000000 0.2500000000  Biso 1.0 O  8 h
Cd1 1.0000000000 0.2627800000 0.0000400000 0.8886000000  Biso 1.0 Cd 8 i
Re8 1.0000000000 0.2490020000 0.9999980000 0.3740000000  Biso 1.0 Re 8 i
