# 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:  Ca2(H2O)6MgO8 H411

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B6CD8_oP34_31_2a_2a2b_a_4a2b-001

# Last updated on 2024/08/01

data_Ca4H12Mg2O16
_pd_phase_name Ca4H12Mg2O16
_cell_length_a  7.7600000000
_cell_length_b  13.4600000000
_cell_length_c  5.2600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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+1/2,-y,z+1/2
  4  -x,y,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
Ca1 1.0000000000 0.0000000000 0.9166700000 0.5000000000  Biso 1.0 Ca 2 a
Ca2 1.0000000000 0.0000000000 0.5833300000 0.0000000000  Biso 1.0 Ca 2 a
H3 1.0000000000 0.0000000000 0.1250000000 0.0000000000  Biso 1.0 H 2 a
H4 1.0000000000 0.0000000000 0.3750000000 0.5000000000  Biso 1.0 H 2 a
Mg7 1.0000000000 0.0000000000 0.2500000000 0.7500000000  Biso 1.0 Mg 2 a
O10 1.0000000000 0.0000000000 0.8111100000 0.4083300000  Biso 1.0 O 2 a
O11 1.0000000000 0.0000000000 0.6888900000 0.9083300000  Biso 1.0 O 2 a
O8 1.0000000000 0.0000000000 0.9166700000 0.7777800000  Biso 1.0 O 2 a
O9 1.0000000000 0.0000000000 0.5833300000 0.2777800000  Biso 1.0 O 2 a
H5 1.0000000000 0.8125000000 0.1875000000 0.5000000000  Biso 1.0 H 4 b
H6 1.0000000000 0.8125000000 0.3125000000 0.0000000000  Biso 1.0 H 4 b
O12 1.0000000000 0.8416700000 0.9694400000 0.4083300000  Biso 1.0 O 4 b
O13 1.0000000000 0.8416700000 0.5305600000 0.9083300000  Biso 1.0 O 4 b
