# 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:  AgCuPO4 (alpha)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ ABC4D_mP28_14_e_e_4e_e-001

# Last updated on 2024/08/06

data_AgCuPO4
_pd_phase_name AgCuPO4
_cell_length_a  7.8365000000
_cell_length_b  5.6268500000
_cell_length_c  7.4938100000
_cell_angle_alpha  90.0000000000
_cell_angle_beta   99.0673000000
_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
Ag1 1.0000000000 0.9287 0.1093 0.1909 Biso 1.0 Ag 4 e
Cu2 1.0000000000 0.5834 0.1200 0.8533 Biso 1.0 Cu 4 e
O3  1.0000000000 0.4280 0.3050 0.5200 Biso 1.0 O  4 e
O4  1.0000000000 0.3150 0.9510 0.6490 Biso 1.0 O  4 e
O5  1.0000000000 0.2760 0.9860 0.3120 Biso 1.0 O  4 e
O6  1.0000000000 0.0990 0.2370 0.4920 Biso 1.0 O  4 e
P7  1.0000000000 0.2752 0.1144 0.4924 Biso 1.0 P  4 e
