# 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:  alpha-Cu4O2(VO4)Cl coparsite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C6D_oP48_57_d_2de_3e_c-001 

# Last updated on 2024/12/30

data_alpha-Cu4O2(VO4)Cl
_pd_phase_name alpha-Cu4O2(VO4)Cl
_cell_length_a  5.4580000000
_cell_length_b  11.1830000000
_cell_length_c  10.3750000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcm'
_symmetry_Int_Tables_Number  57
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,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
V1  1.0000000000 0.1845100000 0.2500000000 0.0000000000  Biso 1.0 V  4 c
Cl2 1.0000000000 0.8905000000 0.4073700000 0.2500000000  Biso 1.0 Cl 4 d
Cu3 1.0000000000 0.5258400000 0.6506000000 0.2500000000  Biso 1.0 Cu 4 d
Cu4 1.0000000000 0.3659500000 0.4120300000 0.2500000000  Biso 1.0 Cu 4 d
Cu5 1.0000000000 0.2705100000 0.5478500000 0.5407600000  Biso 1.0 Cu 8 e
O6  1.0000000000 0.4524000000 0.5311000000 0.3788000000  Biso 1.0 O  8 e
O7  1.0000000000 0.3809000000 0.2768000000 0.3714000000  Biso 1.0 O  8 e
O8  1.0000000000 0.9853000000 0.6274000000 0.4689000000  Biso 1.0 O  8 e
