# 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:  C3CaMg3O12 huntite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC3D12_hR20_155_ad_b_e_2df-001

# Last updated on 2024/08/01

data_C12Ca3Mg9O36
_pd_phase_name C12Ca3Mg9O36
_cell_length_a  9.5027000000
_cell_length_b  9.5027000000
_cell_length_c  7.8212000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R32'
_symmetry_Int_Tables_Number  155
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  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  y+2/3,x+1/3,-z+1/3
  11  x-y+2/3,-y+1/3,-z+1/3
  12  -x+2/3,-x+y+1/3,-z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  y+1/3,x+2/3,-z+2/3
  17  x-y+1/3,-y+2/3,-z+2/3
  18  -x+1/3,-x+y+2/3,-z+2/3
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 -0.0000000000  Biso 1.0 C 3 a
Ca3 1.0000000000 -0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Ca 3 b
C2 1.0000000000 0.5465000000 0.0000000000 0.0000000000  Biso 1.0 C 9 d
O5 1.0000000000 0.1337000000 0.0000000000 0.0000000000  Biso 1.0 O 9 d
O6 1.0000000000 0.4105000000 0.0000000000 0.0000000000  Biso 1.0 O 9 d
Mg4 1.0000000000 0.4557000000 -0.0000000000 0.5000000000  Biso 1.0 Mg 9 e
O7 1.0000000000 0.1978333333 0.2097666667 0.6827666667  Biso 1.0 O 18 f
