data_[Mn1P2Ru1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6711]
_cell_length_b [4.2461]
_cell_length_c [6.7657]
_cell_angle_alpha [80.9309]
_cell_angle_beta [82.6716]
_cell_angle_gamma [89.9286]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnP2RuSe]
_chemical_formula_sum '[Mn1 P2 Ru1 Se1]'
_cell_volume [103.2744]
_cell_formula_units_Z [1]
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  0.7248  0.5595  0.1958  1
  P  P1  1  0.1767  0.4993  0.4027  1
  P  P2  1  0.7520  0.0766  0.0823  1
  Ru  Ru3  1  0.2053  0.0303  0.2806  1
  Se  Se4  1  0.7919  0.4786  0.8327  1
]