# 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:  HgMnO3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ ABC3_mP20_14_e_e_3e-001 

# Last updated on 2024/10/07

data_HgMnO3
_pd_phase_name HgMnO3
_cell_length_a  6.7214900000
_cell_length_b  4.9767300000
_cell_length_c  6.8871000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.2745000000
_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
Hg1 1.0000000000 0.6053700000 0.2311000000 0.1114500000  Biso 1.0 Hg 4 e
Mn2 1.0000000000 0.0756000000 0.2560000000 0.0983000000  Biso 1.0 Mn 4 e
O3  1.0000000000 0.3470000000 0.1460000000 0.2330000000  Biso 1.0 O  4 e
O4  1.0000000000 0.1900000000 0.6000000000 0.0440000000  Biso 1.0 O  4 e
O5  1.0000000000 0.0980000000 0.4670000000 0.3580000000  Biso 1.0 O  4 e
