# 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:  Re2O7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B2_oP72_19_14a_4a-001

# Last updated on 2024/07/29

data_Re2O7
_pd_phase_name Re2O7
_cell_length_a  12.5080000000
_cell_length_b  15.1960000000
_cell_length_c  5.4480000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  19
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
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
O1  1.0000000000 0.3753000000 0.3372000000 0.2550000000  Biso 1.0 O 4 a
O2  1.0000000000 0.5837000000 0.3687000000 0.2830000000  Biso 1.0 O 4 a
O3  1.0000000000 0.5006000000 0.2349000000 0.5130000000  Biso 1.0 O 4 a
O4  1.0000000000 0.5809000000 0.3822000000 0.7660000000  Biso 1.0 O 4 a
O5  1.0000000000 0.4482000000 0.4747000000 0.5190000000  Biso 1.0 O 4 a
O6  1.0000000000 0.4853000000 0.0496000000 0.4630000000  Biso 1.0 O 4 a
O7  1.0000000000 0.4480000000 0.1579000000 0.0790000000  Biso 1.0 O 4 a
O8  1.0000000000 0.3739000000 0.3375000000 0.7620000000  Biso 1.0 O 4 a
O9  1.0000000000 0.6614000000 0.1378000000 0.2310000000  Biso 1.0 O 4 a
O10 1.0000000000 0.2478000000 0.2275000000 0.0110000000  Biso 1.0 O 4 a
O11 1.0000000000 0.1606000000 0.3641000000 0.2500000000  Biso 1.0 O 4 a
O12 1.0000000000 0.2843000000 0.4727000000 0.0170000000  Biso 1.0 O 4 a
O13 1.0000000000 0.2628000000 0.0437000000 0.9670000000  Biso 1.0 O 4 a
O14 1.0000000000 0.2904000000 0.1500000000 0.5420000000  Biso 1.0 O 4 a
Re15 1.0000000000 0.4748800000 0.3697000000 0.5656000000  Biso 1.0 Re 4 a
Re16 1.0000000000 0.2674100000 0.3636700000 0.0629000000  Biso 1.0 Re 4 a
Re17 1.0000000000 0.5262100000 0.1426700000 0.3255000000  Biso 1.0 Re 4 a
Re18 1.0000000000 0.2196700000 0.1364600000 0.8080000000  Biso 1.0 Re 4 a
