# 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:  B7ClMg3O13 boracite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7BC3D13_cF192_219_ce_a_d_bh-001

# Last updated on 2024/08/01

data_B56Cl8Mg24O104
_pd_phase_name B56Cl8Mg24O104
_cell_length_a  12.0986000000
_cell_length_b  12.0986000000
_cell_length_c  12.0986000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'F-43c'
_symmetry_Int_Tables_Number  219
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  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
  13  y+1/2,x+1/2,z+1/2
  14  -y+1/2,-x+1/2,z+1/2
  15  y+1/2,-x+1/2,-z+1/2
  16  -y+1/2,x+1/2,-z+1/2
  17  x+1/2,z+1/2,y+1/2
  18  -x+1/2,z+1/2,-y+1/2
  19  -x+1/2,-z+1/2,y+1/2
  20  x+1/2,-z+1/2,-y+1/2
  21  z+1/2,y+1/2,x+1/2
  22  z+1/2,-y+1/2,-x+1/2
  23  -z+1/2,y+1/2,-x+1/2
  24  -z+1/2,-y+1/2,x+1/2
  25  x,y+1/2,z+1/2
  26  -x,-y+1/2,z+1/2
  27  -x,y+1/2,-z+1/2
  28  x,-y+1/2,-z+1/2
  29  z,x+1/2,y+1/2
  30  z,-x+1/2,-y+1/2
  31  -z,-x+1/2,y+1/2
  32  -z,x+1/2,-y+1/2
  33  y,z+1/2,x+1/2
  34  -y,z+1/2,-x+1/2
  35  y,-z+1/2,-x+1/2
  36  -y,-z+1/2,x+1/2
  37  y+1/2,x,z
  38  -y+1/2,-x,z
  39  y+1/2,-x,-z
  40  -y+1/2,x,-z
  41  x+1/2,z,y
  42  -x+1/2,z,-y
  43  -x+1/2,-z,y
  44  x+1/2,-z,-y
  45  z+1/2,y,x
  46  z+1/2,-y,-x
  47  -z+1/2,y,-x
  48  -z+1/2,-y,x
  49  x+1/2,y,z+1/2
  50  -x+1/2,-y,z+1/2
  51  -x+1/2,y,-z+1/2
  52  x+1/2,-y,-z+1/2
  53  z+1/2,x,y+1/2
  54  z+1/2,-x,-y+1/2
  55  -z+1/2,-x,y+1/2
  56  -z+1/2,x,-y+1/2
  57  y+1/2,z,x+1/2
  58  -y+1/2,z,-x+1/2
  59  y+1/2,-z,-x+1/2
  60  -y+1/2,-z,x+1/2
  61  y,x+1/2,z
  62  -y,-x+1/2,z
  63  y,-x+1/2,-z
  64  -y,x+1/2,-z
  65  x,z+1/2,y
  66  -x,z+1/2,-y
  67  -x,-z+1/2,y
  68  x,-z+1/2,-y
  69  z,y+1/2,x
  70  z,-y+1/2,-x
  71  -z,y+1/2,-x
  72  -z,-y+1/2,x
  73  x+1/2,y+1/2,z
  74  -x+1/2,-y+1/2,z
  75  -x+1/2,y+1/2,-z
  76  x+1/2,-y+1/2,-z
  77  z+1/2,x+1/2,y
  78  z+1/2,-x+1/2,-y
  79  -z+1/2,-x+1/2,y
  80  -z+1/2,x+1/2,-y
  81  y+1/2,z+1/2,x
  82  -y+1/2,z+1/2,-x
  83  y+1/2,-z+1/2,-x
  84  -y+1/2,-z+1/2,x
  85  y,x,z+1/2
  86  -y,-x,z+1/2
  87  y,-x,-z+1/2
  88  -y,x,-z+1/2
  89  x,z,y+1/2
  90  -x,z,-y+1/2
  91  -x,-z,y+1/2
  92  x,-z,-y+1/2
  93  z,y,x+1/2
  94  z,-y,-x+1/2
  95  -z,y,-x+1/2
  96  -z,-y,x+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
Cl3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cl 8 a
O5 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 O 8 b
B1 1.0000000000 0.0000000000 0.2500000000 0.2500000000  Biso 1.0 B 24 c
Mg4 1.0000000000 0.2500000000 0.0000000000 0.0000000000  Biso 1.0 Mg 24 d
B2 1.0000000000 0.8308000000 0.8308000000 0.8308000000  Biso 1.0 B 32 e
O6 1.0000000000 0.3487000000 0.7714000000 0.4321000000  Biso 1.0 O 96 h
