data_[Sc4Mn4Re4]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.1424]
_cell_length_b [5.2004]
_cell_length_c [7.1317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ScMnRe]
_chemical_formula_sum '[Sc4 Mn4 Re4]'
_cell_volume [190.7174]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.8741  1.0
  Mn  Mn1  4  0.0000  0.0000  0.5000  1.0
  Re  Re2  4  0.2500  0.2500  0.2500  1.0
]