# 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:  MgO3Si enstatite S43

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_oP80_61_2c_6c_2c-001

# Last updated on 2024/08/01

data_Mg16O48Si16
_pd_phase_name Mg16O48Si16
_cell_length_a  18.2000000000
_cell_length_b  8.8600000000
_cell_length_c  5.2000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z
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
Mg1 1.0000000000 0.1300000000 0.3300000000 0.3700000000  Biso 1.0 Mg 8 c
Mg2 1.0000000000 0.1300000000 0.9600000000 0.3700000000  Biso 1.0 Mg 8 c
O3 1.0000000000 0.0600000000 0.1400000000 0.2000000000  Biso 1.0 O 8 c
O4 1.0000000000 0.0600000000 0.5000000000 0.2000000000  Biso 1.0 O 8 c
O5 1.0000000000 0.0500000000 0.7500000000 0.0500000000  Biso 1.0 O 8 c
O6 1.0000000000 0.1900000000 0.3500000000 0.0600000000  Biso 1.0 O 8 c
O7 1.0000000000 0.1900000000 0.0100000000 0.0500000000  Biso 1.0 O 8 c
O8 1.0000000000 0.2000000000 0.7500000000 0.3000000000  Biso 1.0 O 8 c
Si10 1.0000000000 0.2200000000 0.8500000000 0.0400000000  Biso 1.0 Si 8 c
Si9 1.0000000000 0.0300000000 0.6500000000 0.2900000000  Biso 1.0 Si 8 c
