data_ScGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   120.88
_cell_angle_beta   120.88
_cell_angle_gamma   88.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaCu2
_chemical_formula_sum   'Sc1 Ga1 Cu2'
_cell_volume   60.25
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.18  0.58  1.0
  Cu  Cu0  1  0.18  0.0  0.58  1.0
  Cu  Cu1  1  0.0  0.0  0.17  1.0

data_ScGaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.42
_cell_angle_alpha   119.56
_cell_angle_beta   119.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaCu2
_chemical_formula_sum   'Sc1 Ga1 Cu2'
_cell_volume   60.25
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.6  0.18  0.6  1.0
  Cu  Cu2  1  0.42  0.0  0.6  1.0
  Cu  Cu3  1  0.83  0.0  0.83  1.0

Sc Ga Cu Cu