data_MgSc2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   142.7
_cell_angle_beta   128.53
_cell_angle_gamma   65.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Cu
_chemical_formula_sum   'Mg1 Sc2 Cu1'
_cell_volume   81.62
_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  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.43  0.09  1.0
  Sc  Sc3  1  0.79  0.0  0.61  1.0
  Cu  Cu0  1  0.0  0.0  0.71  1.0

data_MgSc2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.85
_cell_length_c   5.59
_cell_angle_alpha   115.73
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Cu
_chemical_formula_sum   'Mg1 Sc2 Cu1'
_cell_volume   81.62
_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  0.0  1.0
  Sc  Sc1  1  0.17  0.39  0.17  1.0
  Sc  Sc2  1  0.91  0.33  0.33  1.0
  Cu  Cu3  1  0.29  0.29  0.29  1.0

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