data_[Sc2Mn4Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4937]
_cell_length_b [8.1934]
_cell_length_c [2.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScMn2Mo]
_chemical_formula_sum '[Sc2 Mn4 Mo2]'
_cell_volume [113.6980]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Mn  Mn1  4  0.2500  0.2500  0.0000  1
  Mo  Mo2  2  0.0000  0.0000  0.5000  1
]