data_[Mn1P1Ru1S1]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1364]
_cell_length_b [2.9389]
_cell_length_c [5.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnPRuS]
_chemical_formula_sum '[Mn1 P1 Ru1 S1]'
_cell_volume [56.8370]
_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  0.3852  0.5000  0.4850  1
  P  P1  1  0.9913  0.5000  0.6810  1
  Ru  Ru2  1  0.4005  0.0000  0.9805  1
  S  S3  1  0.0342  0.0000  0.2100  1
]