data_MgScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.67
_cell_angle_alpha   105.41
_cell_angle_beta   105.41
_cell_angle_gamma   36.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCu2
_chemical_formula_sum   'Mg1 Sc1 Cu2'
_cell_volume   66.56
_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
  Mg  Mg2  1  0.03  0.0  0.0  1.0
  Sc  Sc3  1  0.48  0.0  0.57  1.0
  Cu  Cu0  1  0.87  0.0  0.42  1.0
  Cu  Cu1  1  0.66  0.0  0.22  1.0

data_MgScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.67
_cell_length_c   5.02
_cell_angle_alpha   105.41
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCu2
_chemical_formula_sum   'Mg1 Sc1 Cu2'
_cell_volume   66.56
_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
  Mg  Mg0  1  0.0  0.0  0.03  1.0
  Sc  Sc1  1  0.0  0.57  0.48  1.0
  Cu  Cu2  1  0.0  0.22  0.66  1.0
  Cu  Cu3  1  0.0  0.42  0.87  1.0

Mg Sc Cu Cu
Mg Sc Cu Cu 0 2 - o - 0 2 - o o 0 3 - o o 1 3 o o o 1 2 o o o 2 3 o o o 