data_MgCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   129.84
_cell_angle_beta   129.84
_cell_angle_gamma   73.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2B
_chemical_formula_sum   'Mg1 Cu2 B1'
_cell_volume   46.95
_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  Mg3  1  0.0  0.84  0.74  1.0
  Cu  Cu1  1  0.84  0.0  0.74  1.0
  Cu  Cu2  1  0.0  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.34
_cell_angle_alpha   115.08
_cell_angle_beta   115.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2B
_chemical_formula_sum   'Mg1 Cu2 B1'
_cell_volume   46.95
_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  0.9  0.74  0.9  1.0
  Cu  Cu1  1  0.47  0.47  0.47  1.0
  Cu  Cu2  1  0.74  0.9  0.9  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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