# 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:  BFeMg2O5 ludwigite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2D5_oP36_55_g_g_adh_3g2h-001

# Last updated on 2024/08/01

data_B4Fe4Mg8O20
_pd_phase_name B4Fe4Mg8O20
_cell_length_a  9.2411000000
_cell_length_b  12.2948000000
_cell_length_c  3.0213000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
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
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-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 0.5000000000 0.5000000000  Biso 1.0 Mg 2 d
B1 1.0000000000 0.2743000000 0.8600000000 0.0000000000  Biso 1.0 B 4 g
Fe2 1.0000000000 0.2399000000 0.6145000000 0.0000000000  Biso 1.0 Fe 4 g
O6 1.0000000000 0.8502000000 0.5434000000 0.0000000000  Biso 1.0 O 4 g
O7 1.0000000000 0.6253000000 0.6424000000 0.0000000000  Biso 1.0 O 4 g
O8 1.0000000000 0.8508000000 0.7373000000 0.0000000000  Biso 1.0 O 4 g
Mg5 1.0000000000 0.0023000000 0.7798000000 0.5000000000  Biso 1.0 Mg 4 h
O10 1.0000000000 0.1092000000 0.6424000000 0.5000000000  Biso 1.0 O 4 h
O9 1.0000000000 0.3841000000 0.5772000000 0.5000000000  Biso 1.0 O 4 h
