# 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:  Br3(H2O)6KMg bromocarnallite E26

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B6CD_tP44_85_acg_3g_bc_d-001

# Last updated on 2024/08/01

data_Br12H24K4Mg4
_pd_phase_name Br12H24K4Mg4
_cell_length_a  13.5100000000
_cell_length_b  13.5100000000
_cell_length_c  6.7700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/n'
_symmetry_Int_Tables_Number  85
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y+1/2,-x,-z
  8  -y,x+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
Br1 1.0000000000 0.2500000000 0.7500000000 0.0000000000  Biso 1.0 Br 2 a
K7 1.0000000000 0.2500000000 0.7500000000 0.5000000000  Biso 1.0 K 2 b
Br2 1.0000000000 0.2500000000 0.2500000000 0.0800000000  Biso 1.0 Br 2 c
K8 1.0000000000 0.2500000000 0.2500000000 0.5800000000  Biso 1.0 K 2 c
Mg9 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 4 d
Br3 1.0000000000 0.2500000000 0.0000000000 0.5080000000  Biso 1.0 Br 8 g
H4 1.0000000000 0.5500000000 0.0500000000 0.2800000000  Biso 1.0 H 8 g
H5 1.0000000000 0.5400000000 0.8500000000 0.0800000000  Biso 1.0 H 8 g
H6 1.0000000000 0.3400000000 0.9700000000 0.0800000000  Biso 1.0 H 8 g
