# 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:  Ca2H2Mg5O24Si8 tremolite S42

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C5D24E8_mC82_12_h_i_agh_2i5j_2j-001

# Last updated on 2024/08/01

data_Ca4H4Mg10O48Si16
_pd_phase_name Ca4H4Mg10O48Si16
_cell_length_a  9.8359000000
_cell_length_b  18.0450000000
_cell_length_c  12.2879367750
_cell_angle_alpha  90.0000000000
_cell_angle_beta  155.4711150436
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  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
Mg3 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 2 a
Mg4 1.0000000000 0.0000000000 0.1765000000 0.0000000000  Biso 1.0 Mg 4 g
Ca1 1.0000000000 0.0000000000 0.7780000000 0.5000000000  Biso 1.0 Ca 4 h
Mg5 1.0000000000 -0.0000000000 0.5878000000 0.5000000000  Biso 1.0 Mg 4 h
H2 1.0000000000 0.0400000000 0.0000000000 0.2360000000  Biso 1.0 H 4 i
O6 1.0000000000 0.1760000000 0.0000000000 0.2845000000  Biso 1.0 O 4 i
O7 1.0000000000 0.3695000000 0.0000000000 0.7072000000  Biso 1.0 O 4 i
O10 1.0000000000 0.1580000000 0.7519000000 0.7931000000  Biso 1.0 O 8 j
O11 1.0000000000 0.0529000000 0.6344000000 0.8995000000  Biso 1.0 O 8 j
O12 1.0000000000 0.5669000000 0.6188000000 0.4109000000  Biso 1.0 O 8 j
O8 1.0000000000 0.1701000000 0.5857000000 0.7820000000  Biso 1.0 O 8 j
O9 1.0000000000 0.6569000000 0.6709000000 0.2756000000  Biso 1.0 O 8 j
Si13 1.0000000000 0.9222000000 0.5839000000 0.7028000000  Biso 1.0 Si 8 j
Si14 1.0000000000 0.4069000000 0.6711000000 0.1953000000  Biso 1.0 Si 8 j
