# 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:  MnPS3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_mC20_12_g_i_ij-001

# Last updated on 2024/08/01

data_Mn4P4S12
_pd_phase_name Mn4P4S12
_cell_length_a  6.0770000000
_cell_length_b  10.5240000000
_cell_length_c  10.3801300154
_cell_angle_alpha  90.0000000000
_cell_angle_beta  141.3234192804
_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 0.3325800000 0.0000000000  Biso 1.0 Mn 4 g
P2 1.0000000000 0.2242000000 -0.0000000000 0.1686000000  Biso 1.0 P 4 i
S3 1.0000000000 0.0090000000 -0.0000000000 0.2497000000  Biso 1.0 S 4 i
S4 1.0000000000 0.4954000000 0.1612000000 0.2516000000  Biso 1.0 S 8 j
