# 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:  beta-Cu4O2(VO4)Cl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C6D_mP24_13_e_aeg_3g_f-001 

# Last updated on 2024/12/31

data_beta-Cu4O2(VO4)Cl
_pd_phase_name beta-Cu4O2(VO4)Cl
_cell_length_a  6.2740000000
_cell_length_b  5.5040000000
_cell_length_c  11.1550877876
_cell_angle_alpha  90.0000000000
_cell_angle_beta  124.6123905285
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/c'
_symmetry_Int_Tables_Number  13
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 a
Cl2 1.0000000000 0.0000000000 0.3877000000 0.2500000000  Biso 1.0 Cl 2 e
Cu3 1.0000000000 0.0000000000 0.8653700000 0.2500000000  Biso 1.0 Cu 2 e
V4  1.0000000000 0.5000000000 0.6791800000 0.2500000000  Biso 1.0 V  2 f
Cu5 1.0000000000 0.4179500000 0.7730300000 0.9272300000  Biso 1.0 Cu 4 g
O6  1.0000000000 0.2594100000 0.0475000000 0.9564700000  Biso 1.0 O  4 g
O7  1.0000000000 0.2387200000 0.1261000000 0.6933800000  Biso 1.0 O  4 g
O8  1.0000000000 0.5603300000 0.4906000000 0.8919300000  Biso 1.0 O  4 g
