# 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:  F1-xHxMnOx

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2_oP10_34_c_a_c-001

# Last updated on 2024/08/01

data_H4Mn2O4
_pd_phase_name H4Mn2O4
_cell_length_a  4.7114300000
_cell_length_b  5.2433700000
_cell_length_c  3.2483400000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnn2'
_symmetry_Int_Tables_Number  34
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y+1/2,z+1/2
  4  -x+1/2,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
Mn2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Mn 2 a
H1 1.0000000000 0.4250000000 0.0287000000 0.5430000000  Biso 1.0 H 4 c
O3 1.0000000000 0.2511000000 0.1533000000 0.5040000000  Biso 1.0 O 4 c
