# 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:  PrMn7O12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B12C_mC40_12_abcef_2i2j_d-001 

# Last updated on 2025/06/10

data_PrMn7O12
_pd_phase_name PrMn7O12
_cell_length_a  10.4851000000
_cell_length_b  7.3850000000
_cell_length_c  7.4740000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  134.4970000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-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
Mn1  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 2 a
Mn2  1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Mn 2 b
Mn3  1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Mn 2 c
Pr10 1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Pr 2 d
Mn4  1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Mn 4 e
Mn5  1.0000000000 0.2500000000 0.2500000000 0.5000000000  Biso 1.0 Mn 4 f
O6   1.0000000000 0.3295000000 0.0000000000 0.0214000000  Biso 1.0 O  4 i
O7   1.0000000000 0.6778000000 0.0000000000 0.3658000000  Biso 1.0 O  4 i
O8   1.0000000000 0.0081000000 0.8099000000 0.6815000000  Biso 1.0 O  8 j
O9   1.0000000000 0.6890000000 0.6747000000 0.1945000000  Biso 1.0 O  8 j
