# 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:  BaMn2O6Sm

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C6D_oP40_26_2a_2c_2a2b4c_2b-001

# Last updated on 2024/08/01

data_Ba4Mn8O24Sm4
_pd_phase_name Ba4Mn8O24Sm4
_cell_length_a  7.5814000000
_cell_length_b  5.5435000000
_cell_length_c  11.0957000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmc2_{1}'
_symmetry_Int_Tables_Number  26
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+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
Ba1 1.0000000000 0.0000000000 0.0002000000 0.5164900000  Biso 1.0 Ba 2 a
Ba2 1.0000000000 0.0000000000 0.4906200000 0.7646200000  Biso 1.0 Ba 2 a
O5 1.0000000000 0.0000000000 0.5056000000 0.0052000000  Biso 1.0 O 2 a
O6 1.0000000000 0.0000000000 0.9971000000 0.7749000000  Biso 1.0 O 2 a
O7 1.0000000000 0.5000000000 0.9376000000 0.7407000000  Biso 1.0 O 2 b
O8 1.0000000000 0.5000000000 0.4815000000 0.0392000000  Biso 1.0 O 2 b
Sm13 1.0000000000 0.5000000000 0.4983100000 0.7609300000  Biso 1.0 Sm 2 b
Sm14 1.0000000000 0.5000000000 0.9968000000 0.5193000000  Biso 1.0 Sm 2 b
Mn3 1.0000000000 0.2565400000 0.9888000000 0.7659000000  Biso 1.0 Mn 4 c
Mn4 1.0000000000 0.2530200000 0.4988000000 0.0167000000  Biso 1.0 Mn 4 c
O10 1.0000000000 0.2448000000 0.7383000000 0.6437000000  Biso 1.0 O 4 c
O11 1.0000000000 0.2941000000 0.2249000000 0.8859000000  Biso 1.0 O 4 c
O12 1.0000000000 0.2686000000 0.2317000000 0.6481000000  Biso 1.0 O 4 c
O9 1.0000000000 0.2893000000 0.7379000000 0.8918000000  Biso 1.0 O 4 c
