# 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:  Cu3O12(OH)2P4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B12C2D4_aP21_2_ai_6i_i_2i-001

# Last updated on 2024/08/01

data_Cu3O12Oh2P4
_pd_phase_name Cu3O12Oh2P4
_cell_length_a  4.7819100000
_cell_length_b  7.0369900000
_cell_length_c  8.3574000000
_cell_angle_alpha  66.6790000000
_cell_angle_beta  76.9930000000
_cell_angle_gamma  72.0462000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 1 a
Cu2 1.0000000000 0.9441000000 0.8471000000 0.4288000000  Biso 1.0 Cu 2 i
O3 1.0000000000 0.6810000000 0.6641000000 0.5197000000  Biso 1.0 O 2 i
O4 1.0000000000 0.8190000000 0.9407000000 0.6343000000  Biso 1.0 O 2 i
O5 1.0000000000 0.6980000000 0.5950000000 0.8382000000  Biso 1.0 O 2 i
O6 1.0000000000 0.7820000000 0.8245000000 0.9679000000  Biso 1.0 O 2 i
O7 1.0000000000 0.1750000000 0.7180000000 0.2555000000  Biso 1.0 O 2 i
O8 1.0000000000 0.3170000000 0.9440000000 0.8123000000  Biso 1.0 O 2 i
OH9 1.0000000000 0.2870000000 0.5150000000 0.7488000000  Biso 1.0 OH 2 i
P10 1.0000000000 0.6310000000 0.5070000000 0.7031000000  Biso 1.0 P 2 i
P11 1.0000000000 0.6458000000 0.8439000000 0.8121000000  Biso 1.0 P 2 i
