# 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:  Ba2CaCu2HgO7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2DE7_tP13_123_g_b_h_c_ahi-001

# Last updated on 2024/08/01

data_Ba2Ca1Cu2Hg1O7
_pd_phase_name Ba2Ca1Cu2Hg1O7
_cell_length_a  3.8525000000
_cell_length_b  3.8525000000
_cell_length_c  12.6522000000
_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
O5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 1 a
Ca2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ca 1 b
Hg4 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Hg 1 c
Ba1 1.0000000000 0.0000000000 0.0000000000 0.2216000000  Biso 1.0 Ba 2 g
Cu3 1.0000000000 0.5000000000 0.5000000000 0.3771000000  Biso 1.0 Cu 2 h
O6 1.0000000000 0.5000000000 0.5000000000 0.1565000000  Biso 1.0 O 2 h
O7 1.0000000000 0.0000000000 0.5000000000 0.3772000000  Biso 1.0 O 4 i
