# 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:  (KBr)Cu5O2(PO4)2 (averievite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB5C2D10E2_mC80_15_e_e2f_f_5f_f-001 

# Last updated on 2024/11/22

data_(KBr)Cu5O2(PO4)2
_pd_phase_name (KBr)Cu5O2(PO4)2
_cell_length_a  10.9738000000
_cell_length_b   6.3067000000
_cell_length_c  15.7610000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta   95.4240000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
Br1 1.0000000000 0.0000000000 0.3966000000 0.2500000000  Biso 1.0 Br 4 e
Cu2 1.0000000000 0.0000000000 0.8714000000 0.2500000000  Biso 1.0 Cu 4 e
Cu3 1.0000000000 0.3532800000 0.4718900000 0.6092800000  Biso 1.0 Cu 8 f
Cu4 1.0000000000 0.2482200000 0.8421900000 0.7387200000  Biso 1.0 Cu 8 f
K5  0.5000000000 0.5569000000 0.0626000000 0.5114000000  Biso 1.0 K  8 f
O6  1.0000000000 0.4865000000 0.3807000000 0.3738000000  Biso 1.0 O  8 f
O7  1.0000000000 0.2869000000 0.2011000000 0.3665000000  Biso 1.0 O  8 f
O8  1.0000000000 0.2938000000 0.5996000000 0.3833000000  Biso 1.0 O  8 f
O9  1.0000000000 0.3771000000 0.3561000000 0.5032000000  Biso 1.0 O  8 f
O10 1.0000000000 0.3311000000 0.5871000000 0.7174000000  Biso 1.0 O  8 f
V11 1.0000000000 0.3586000000 0.3922000000 0.4081700000  Biso 1.0 V  8 f
