data_MgTaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   141.95
_cell_angle_beta   141.95
_cell_angle_gamma   54.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaBi
_chemical_formula_sum   'Mg1 Ta1 Bi1'
_cell_volume   64.44
_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  0.64  1.0
  Ta  Ta2  1  0.0  0.0  0.29  1.0
  Bi  Bi0  1  0.0  0.0  0.77  1.0

data_MgTaBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   117.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTaBi
_chemical_formula_sum   'Mg2 Ta2 Bi2'
_cell_volume   128.88
_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  2  0.14  0.5  0.64  1.0
  Ta  Ta1  2  0.29  0.0  0.29  1.0
  Bi  Bi2  2  0.27  0.5  0.77  1.0

Mg Ta Bi
Mg Ta Bi 0 2 o o o 0 1 o o o 