data_Mg2CuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   21.27
_cell_angle_beta   21.27
_cell_angle_gamma   21.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuBi
_chemical_formula_sum   'Mg2 Cu1 Bi1'
_cell_volume   90.09
_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  0.0  0.0  0.17  1.0
  Mg  Mg3  1  0.0  0.0  0.83  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.5  1.0

data_Mg2CuBi
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Mg2CuBi
_chemical_formula_sum   'Mg4 Cu2 Bi2'
_cell_volume   180.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.17  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.5  1.0

Mg Mg Cu Bi