# 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:  Mn4Si7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B7_tP44_116_ach2i_e3j-001

# Last updated on 2024/08/01

data_Mn16Si28
_pd_phase_name Mn16Si28
_cell_length_a  5.5250000000
_cell_length_b  5.5250000000
_cell_length_c  17.4630000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-4c2'
_symmetry_Int_Tables_Number  116
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+1/2
  6  -x,y,z+1/2
  7  y,x,-z+1/2
  8  -y,-x,-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
Mn1 1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Mn 2 a
Mn2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 2 c
Si6 1.0000000000 0.3333000000 0.3333000000 0.2500000000  Biso 1.0 Si 4 e
Mn3 1.0000000000 0.5000000000 0.5000000000 0.1250000000  Biso 1.0 Mn 4 h
Mn4 1.0000000000 0.0000000000 0.5000000000 0.0625000000  Biso 1.0 Mn 4 i
Mn5 1.0000000000 0.0000000000 0.5000000000 0.3125000000  Biso 1.0 Mn 4 i
Si7 1.0000000000 0.3436000000 0.7721000000 0.0409000000  Biso 1.0 Si 8 j
Si8 1.0000000000 0.1933000000 0.1507000000 0.1129000000  Biso 1.0 Si 8 j
Si9 1.0000000000 0.1627000000 0.6791000000 0.1815000000  Biso 1.0 Si 8 j
