# generated using pymatgen
data_MnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41234890
_cell_length_b   6.41234890
_cell_length_c   22.49460625
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPSe3
_chemical_formula_sum   'Mn6 P6 Se18'
_cell_volume   801.01992007
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '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  Mn0  1  0.00000000  0.00000000  0.16696600  1
  Mn  Mn1  1  0.66666700  0.33333300  0.16636700  1
  Mn  Mn2  1  0.66666700  0.33333300  0.50030000  1
  Mn  Mn3  1  0.33333300  0.66666700  0.49970000  1
  Mn  Mn4  1  0.33333300  0.66666700  0.83363300  1
  Mn  Mn5  1  0.00000000  0.00000000  0.83303400  1
  P  P6  1  0.33333300  0.66666700  0.11690400  1
  P  P7  1  0.33333300  0.66666700  0.21642900  1
  P  P8  1  0.00000000  0.00000000  0.45023800  1
  P  P9  1  0.00000000  0.00000000  0.54976200  1
  P  P10  1  0.66666700  0.33333300  0.78357100  1
  P  P11  1  0.66666700  0.33333300  0.88309600  1
  Se  Se12  1  0.99896700  0.33322100  0.24264500  1
  Se  Se13  1  0.33425400  0.00103300  0.24264500  1
  Se  Se14  1  0.66677900  0.66574600  0.24264500  1
  Se  Se15  1  0.66770000  0.00011200  0.09068900  1
  Se  Se16  1  0.33241200  0.33230000  0.09068900  1
  Se  Se17  1  0.99988800  0.66758800  0.09068900  1
  Se  Se18  1  0.66563300  0.66655400  0.57597800  1
  Se  Se19  1  0.00092100  0.33436700  0.57597800  1
  Se  Se20  1  0.33344600  0.99907900  0.57597800  1
  Se  Se21  1  0.33436700  0.33344600  0.42402200  1
  Se  Se22  1  0.99907900  0.66563300  0.42402200  1
  Se  Se23  1  0.66655400  0.00092100  0.42402200  1
  Se  Se24  1  0.33230000  0.99988800  0.90931100  1
  Se  Se25  1  0.66758800  0.66770000  0.90931100  1
  Se  Se26  1  0.00011200  0.33241200  0.90931100  1
  Se  Se27  1  0.00103300  0.66677900  0.75735500  1
  Se  Se28  1  0.66574600  0.99896700  0.75735500  1
  Se  Se29  1  0.33322100  0.33425400  0.75735500  1
