# 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:  Fe2MnNaO12P3 alluaudite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BCD12E3_mC76_15_f_e_a_6f_ef-001

# Last updated on 2024/08/01

data_Fe8Mn4Na4O48P12
_pd_phase_name Fe8Mn4Na4O48P12
_cell_length_a  12.0040000000
_cell_length_b  12.5330000000
_cell_length_c  6.4040000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  114.4000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z+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
Na3 1.0000000000 -0.0000000000 -0.0000000000 -0.0000000000  Biso 1.0 Na 4 a
Mn2 1.0000000000 0.0000000000 0.7599000000 0.2500000000  Biso 1.0 Mn 4 e
P10 1.0000000000 0.0000000000 0.2145000000 0.2500000000  Biso 1.0 P 4 e
Fe1 1.0000000000 0.7188000000 0.1525000000 0.1287000000  Biso 1.0 Fe 8 f
O4 1.0000000000 0.0467000000 0.7152000000 0.9658000000  Biso 1.0 O 8 f
O5 1.0000000000 0.9012000000 0.1375000000 0.2599000000  Biso 1.0 O 8 f
O6 1.0000000000 0.6728000000 0.1633000000 0.3980000000  Biso 1.0 O 8 f
O7 1.0000000000 0.8787000000 0.8974000000 0.1881000000  Biso 1.0 O 8 f
O8 1.0000000000 0.2749000000 0.8220000000 0.1828000000  Biso 1.0 O 8 f
O9 1.0000000000 0.6898000000 0.0021000000 0.1265000000  Biso 1.0 O 8 f
P11 1.0000000000 0.2576000000 0.8911000000 0.3675000000  Biso 1.0 P 8 f
