# 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:  Manganese (beta, A13)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A_cP20_213_cd-001 

# Last updated on 2024/08/31

data_Manganese
_pd_phase_name Manganese
_cell_length_a  6.3150000000
_cell_length_b  6.3150000000
_cell_length_c  6.3150000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{1}32'
_symmetry_Int_Tables_Number  213
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  y+3/4,x+1/4,-z+1/4
  14  -y+3/4,-x+3/4,-z+3/4
  15  y+1/4,-x+1/4,z+3/4
  16  -y+1/4,x+3/4,z+1/4
  17  x+3/4,z+1/4,-y+1/4
  18  -x+1/4,z+3/4,y+1/4
  19  -x+3/4,-z+3/4,-y+3/4
  20  x+1/4,-z+1/4,y+3/4
  21  z+3/4,y+1/4,-x+1/4
  22  z+1/4,-y+1/4,x+3/4
  23  -z+1/4,y+3/4,x+1/4
  24  -z+3/4,-y+3/4,-x+3/4
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
Mn1 1.0000000000 0.0636100000 0.0636100000 0.0636100000  Biso 1.0 Mn 8 c
Mn2 1.0000000000 0.1250000000 0.2022400000 0.4522400000  Biso 1.0 Mn 12 d
