# 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:  Na2BaMn(VO4)2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2D8E2_mC56_15_e_a_f_4f_f-001 

# Last updated on 2025/08/01

data_Na2BaMn(VO4)2
_pd_phase_name Na2BaMn(VO4)2
_cell_length_a  9.5922000000
_cell_length_b  5.6275000000
_cell_length_c  14.2358000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.1840000000
_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
Mn2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 4 a
Ba1 1.0000000000 0.0000000000 0.9496000000 0.2500000000  Biso 1.0 Ba 4 e
Na3 1.0000000000 0.6675000000 0.9758000000 0.4143000000  Biso 1.0 Na 8 f
O4  1.0000000000 0.6769000000 0.0220000000 0.2497000000  Biso 1.0 O  8 f
O5  1.0000000000 0.6156000000 0.2390000000 0.0820000000  Biso 1.0 O  8 f
O6  1.0000000000 0.5495000000 0.7562000000 0.1055000000  Biso 1.0 O  8 f
O7  1.0000000000 0.8288000000 0.9020000000 0.0901000000  Biso 1.0 O  8 f
V8  1.0000000000 0.6683000000 0.9777000000 0.1329600000  Biso 1.0 V  8 f
