data_image0
_chemical_formula_structural       MnPS2
_chemical_formula_sum              "Mn1 P1 S2"
_cell_length_a       3.8974505741147523
_cell_length_b       3.9488913318732433
_cell_length_c       34.261234809169196
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    119.52606270152138

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  Mn  Mn1       1.0  0.5826841265577996  0.3400359179581593  0.4607682971127218  1.0000
  P   P1        1.0  0.5705301043163791  0.31658928646484846  0.5296731849006016  1.0000
  S   S1        1.0  0.8304810877549444  0.8358697143712086  0.5557208047534962  1.0000
  S   S2        1.0  0.25152376172110313  0.6783067723360785  0.4454698604708608  1.0000