# 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:  Mn3TeO6 (HP)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B6C_mP20_14_ae_3e_b-001

# Last updated on 2024/07/25

data_A3B6C_mP20_14_ae_3e_b-001
_pd_phase_name A3B6C_mP20_14_ae_3e_b-001
_cell_length_a  7.8089400000
_cell_length_b  5.4520300000
_cell_length_c  9.4627540000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.9847941020
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Mn1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 2 a
Te2 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Te 2 b
Mn3 1.0000000000 0.7490000000 0.0475000000 0.4887000000  Biso 1.0 Mn 4 e
O4 1.0000000000 0.5869000000 0.2784000000 0.1677000000  Biso 1.0 O 4 e
O5 1.0000000000 0.2626000000 0.1745000000 0.7106000000  Biso 1.0 O 4 e
O6 1.0000000000 0.1579000000 0.9244000000 0.8794000000  Biso 1.0 O 4 e
