data_[Sc1Cr2Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0477]
_cell_length_b [4.1221]
_cell_length_c [4.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScCr2Si]
_chemical_formula_sum '[Sc1 Cr2 Si1]'
_cell_volume [60.6005]
_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  0.5153  0.0000  0.5553  1
  Cr  Cr1  1  0.1449  0.0000  0.0436  1
  Cr  Cr2  1  0.7585  0.5000  0.1591  1
  Si  Si3  1  0.0813  0.5000  0.7420  1
]