data_Sc2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.25
_cell_angle_alpha   101.51
_cell_angle_beta   101.51
_cell_angle_gamma   46.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuSi
_chemical_formula_sum   'Sc2 Cu1 Si1'
_cell_volume   77.9
_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  Sc1  1  0.95  0.0  0.59  1.0
  Sc  Sc2  1  0.42  0.0  0.51  1.0
  Cu  Cu0  1  0.19  0.0  0.05  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Sc2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.2
_cell_length_c   6.25
_cell_angle_alpha   101.51
_cell_angle_beta   90.0
_cell_angle_gamma   113.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuSi
_chemical_formula_sum   'Sc2 Cu1 Si1'
_cell_volume   77.9
_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  0.0  0.05  0.41  1.0
  Sc  Sc1  1  0.0  0.58  0.49  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.81  0.95  1.0

Sc Sc Cu Si
Sc Sc Cu Si 0 1 o o o 0 1 + o o 0 3 + o + 2 3 o o o 