# 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:  CdCuSe2O6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC6D2_mP40_14_e_e_6e_2e-001 

# Last updated on 2025/05/29

data_CdCuSe2O6
_pd_phase_name CdCuSe2O6
_cell_length_a  10.8400750141
_cell_length_b  10.3940000000
_cell_length_c  7.2570000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  136.2734242616
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Cd1  1.0000000000 0.7396000000 0.4502900000 0.7529700000  Biso 1.0 Cd 4 e
Cu2  1.0000000000 0.6835100000 0.4180600000 0.1604400000  Biso 1.0 Cu 4 e
O3   1.0000000000 0.1315000000 0.5144000000 0.8010000000  Biso 1.0 O  4 e
O4   1.0000000000 0.9866000000 0.6382000000 0.9106000000  Biso 1.0 O  4 e
O5   1.0000000000 0.7882000000 0.4890000000 0.5005000000  Biso 1.0 O  4 e
O6   1.0000000000 0.4567000000 0.3802000000 0.0289000000  Biso 1.0 O  4 e
O7   1.0000000000 0.6390000000 0.2109000000 0.4177000000  Biso 1.0 O  4 e
O8   1.0000000000 0.4523000000 0.3861000000 0.3836000000  Biso 1.0 O  4 e
Se9  1.0000000000 0.9468000000 0.6070900000 0.6442700000  Biso 1.0 Se 4 e
Se10 1.0000000000 0.4323700000 0.2798600000 0.1862100000  Biso 1.0 Se 4 e
