# 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:  H2Mg7O24Si8 protoanthophyllite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C24D8_oP82_58_g_ae2f_2g5h_2h-001

# Last updated on 2024/08/01

data_H4Mg14O48Si16
_pd_phase_name H4Mg14O48Si16
_cell_length_a  5.3117000000
_cell_length_b  9.3553000000
_cell_length_c  17.9308000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,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
Mg2 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 2 a
Mg3 1.0000000000 -0.0000000000 0.0000000000 0.1774800000  Biso 1.0 Mg 4 e
Mg4 1.0000000000 -0.0000000000 0.5000000000 0.4127600000  Biso 1.0 Mg 4 f
Mg5 1.0000000000 -0.0000000000 0.5000000000 0.2400900000  Biso 1.0 Mg 4 f
H1 1.0000000000 0.6820000000 0.2250000000 0.0000000000  Biso 1.0 H 4 g
O6 1.0000000000 0.6656000000 0.1128000000 0.0000000000  Biso 1.0 O 4 g
O7 1.0000000000 0.1502000000 0.3414000000 0.0000000000  Biso 1.0 O 4 g
O10 1.0000000000 0.1834000000 0.1211000000 0.2526500000  Biso 1.0 O 8 h
O11 1.0000000000 0.4330000000 0.3436000000 0.1198700000  Biso 1.0 O 8 h
O12 1.0000000000 0.9374000000 0.3488800000 0.1324400000  Biso 1.0 O 8 h
O8 1.0000000000 0.1666000000 0.1127900000 0.0886800000  Biso 1.0 O 8 h
O9 1.0000000000 0.6699000000 0.1213700000 0.1746400000  Biso 1.0 O 8 h
Si13 1.0000000000 0.1732700000 0.2846400000 0.0848300000  Biso 1.0 Si 8 h
Si14 1.0000000000 0.6703400000 0.2939900000 0.1709500000  Biso 1.0 Si 8 h
