data_[Sc1Mn2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8259]
_cell_length_b [4.2761]
_cell_length_c [4.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScMn2Ru]
_chemical_formula_sum '[Sc1 Mn2 Ru1]'
_cell_volume [58.0954]
_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
[
  Sc  Sc0  1  0.2697  0.5000  0.7737  1
  Mn  Mn1  1  0.8203  0.5000  0.2746  1
  Mn  Mn2  1  0.8912  0.0000  0.9987  1
  Ru  Ru3  1  0.5187  0.0000  0.4531  1
]