data_MgCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.9
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuBi2
_chemical_formula_sum   'Mg1 Cu1 Bi2'
_cell_volume   95.56
_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  Mg3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.44  1.0
  Bi  Bi0  1  0.78  0.95  0.85  1.0
  Bi  Bi1  1  0.78  0.95  0.02  1.0

data_MgCuBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.9
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuBi2
_chemical_formula_sum   'Mg1 Cu1 Bi2'
_cell_volume   95.56
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.44  1.0
  Bi  Bi2  1  0.78  0.95  0.02  1.0
  Bi  Bi3  1  0.78  0.95  0.85  1.0

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