# 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:  BMn2 D1f

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_oF48_70_e_ef-001

# Last updated on 2024/08/01

data_B16Mn32
_pd_phase_name B16Mn32
_cell_length_a  7.2914000000
_cell_length_b  14.5395000000
_cell_length_c  4.2082000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fddd'
_symmetry_Int_Tables_Number  70
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+3/4,-y+3/4,z
  3  -x+3/4,y,-z+3/4
  4  x,-y+3/4,-z+3/4
  5  -x,-y,-z
  6  x+1/4,y+1/4,-z
  7  x+1/4,-y,z+1/4
  8  -x,y+1/4,z+1/4
  9  x,y+1/2,z+1/2
  10  -x+3/4,-y+1/4,z+1/2
  11  -x+3/4,y+1/2,-z+1/4
  12  x,-y+1/4,-z+1/4
  13  -x,-y+1/2,-z+1/2
  14  x+1/4,y+3/4,-z+1/2
  15  x+1/4,-y+1/2,z+3/4
  16  -x,y+3/4,z+3/4
  17  x+1/2,y,z+1/2
  18  -x+1/4,-y+3/4,z+1/2
  19  -x+1/4,y,-z+1/4
  20  x+1/2,-y+3/4,-z+1/4
  21  -x+1/2,-y,-z+1/2
  22  x+3/4,y+1/4,-z+1/2
  23  x+3/4,-y,z+3/4
  24  -x+1/2,y+1/4,z+3/4
  25  x+1/2,y+1/2,z
  26  -x+1/4,-y+1/4,z
  27  -x+1/4,y+1/2,-z+3/4
  28  x+1/2,-y+1/4,-z+3/4
  29  -x+1/2,-y+1/2,-z
  30  x+3/4,y+3/4,-z
  31  x+3/4,-y+1/2,z+1/4
  32  -x+1/2,y+3/4,z+1/4
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
B1 1.0000000000 0.0005000000 0.1250000000 0.1250000000  Biso 1.0 B 16 e
Mn2 1.0000000000 0.7066300000 0.1250000000 0.1250000000  Biso 1.0 Mn 16 e
Mn3 1.0000000000 0.1250000000 0.2944500000 0.1250000000  Biso 1.0 Mn 16 f
