data_[Sc4Cu2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4387]
_cell_length_b [3.9692]
_cell_length_c [7.0982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc2CuSi]
_chemical_formula_sum '[Sc4 Cu2 Si2]'
_cell_volume [144.5389]
_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  0.1993  0.7500  0.9179  1.0
  Sc  Sc1  2  0.2111  0.7500  0.4325  1.0
  Si  Si2  2  0.3500  0.2500  0.2108  1.0
  Cu  Cu3  2  0.3597  0.2500  0.7174  1.0
]