# 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:  HgBa2Ca2Cu3O6 (Hg-1223/3HBCCO)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B2C3DE8_tP16_123_h_h_bg_a_egi-001 

# Last updated on 2024/10/18

data_HgBa2Ca2Cu3O6
_pd_phase_name HgBa2Ca2Cu3O6
_cell_length_a  3.8460000000
_cell_length_b  3.8460000000
_cell_length_c  15.7730000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/mmm'
_symmetry_Int_Tables_Number  123
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x,-y,z
  14  -x,y,z
  15  -y,-x,z
  16  y,x,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
Hg1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Hg 1 a
Cu2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 1 b
O3  1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 O  2 e
Cu4 1.0000000000 0.0000000000 0.0000000000 0.2988000000  Biso 1.0 Cu 2 g
O5  1.0000000000 0.0000000000 0.0000000000 0.1246000000  Biso 1.0 O  2 g
Ba6 1.0000000000 0.5000000000 0.5000000000 0.1735000000  Biso 1.0 Ba 2 h
Ca7 1.0000000000 0.5000000000 0.5000000000 0.3973000000  Biso 1.0 Ca 2 h
O8  1.0000000000 0.0000000000 0.5000000000 0.3009000000  Biso 1.0 O  4 i
