data_Mg2ScBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   139.52
_cell_angle_beta   139.52
_cell_angle_gamma   58.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScBi
_chemical_formula_sum   'Mg2 Sc1 Bi1'
_cell_volume   96.98
_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  0.13  0.0  0.68  1.0
  Mg  Mg2  1  0.0  0.13  0.68  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.36  1.0

data_Mg2ScBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   119.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ScBi
_chemical_formula_sum   'Mg4 Sc2 Bi2'
_cell_volume   193.96
_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+1/2, y+1/2, z'
  4  '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  0.12  0.44  0.55  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.36  0.0  0.36  1.0

Mg Mg Sc Bi
Mg Mg Sc Bi 0 1 o o o 0 2 o o + 0 3 o o o 1 2 o o + 1 3 o o o 2 3 o o o 