# 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:  AB_hP12_186_a2b_a2b-001 SiC moissanite B6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hP12_186_a2b_a2b-001

# Last updated on 2024/08/01
data_CSi
_pd_phase_name CSi
_cell_length_a  3.0812900000
_cell_length_b  3.0812900000
_cell_length_c  15.1197600000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}mc'
_symmetry_Int_Tables_Number  186
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
C1  1.0000000000 0.0000000000 0.0000000000 0.1254000000  Biso 1.0 C  2 a
Si4 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Si 2 a
C2  1.0000000000 0.3333333333 0.6666666667 0.2921500000  Biso 1.0 C  2 b
C3  1.0000000000 0.3333333333 0.6666666667 0.9585000000  Biso 1.0 C  2 b
Si5 1.0000000000 0.3333333333 0.6666666667 0.1667500000  Biso 1.0 Si 2 b
Si6 1.0000000000 0.3333333333 0.6666666667 0.8335000000  Biso 1.0 Si 2 b
