data_[Mn1Ru1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9147]
_cell_length_b [3.5585]
_cell_length_c [5.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MnRuSe4]
_chemical_formula_sum '[Mn1 Ru1 Se4]'
_cell_volume [125.2956]
_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  0.0000  0.0000  0.0000  1
  Ru  Ru1  1  0.0000  0.5000  0.5000  1
  Se  Se2  2  0.2446  0.5000  0.1601  1
  Se  Se3  2  0.2460  0.0000  0.6688  1
]