# 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:  CuO4Te

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_mP24_14_ac_4e_e-001

# Last updated on 2024/08/01

data_Cu4O16Te4
_pd_phase_name Cu4O16Te4
_cell_length_a  4.7040000000
_cell_length_b  10.3270000000
_cell_length_c  7.2372382346
_cell_angle_alpha  90.0000000000
_cell_angle_beta  130.5394536588
_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
Cu2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 a
Cu1 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 2 c
O3 1.0000000000 0.6950000000 0.1800000000 0.4630000000  Biso 1.0 O 4 e
O4 1.0000000000 0.1980000000 0.3270000000 0.4650000000  Biso 1.0 O 4 e
O5 1.0000000000 0.5420000000 0.0840000000 0.7290000000  Biso 1.0 O 4 e
O6 1.0000000000 0.8930000000 0.4120000000 0.7290000000  Biso 1.0 O 4 e
Te7 1.0000000000 0.6871000000 0.2511000000 0.7037000000  Biso 1.0 Te 4 e
