data_Zr2ScBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   136.16
_cell_angle_beta   134.76
_cell_angle_gamma   64.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScBi
_chemical_formula_sum   'Zr2 Sc1 Bi1'
_cell_volume   93.91
_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
  Zr  Zr2  1  0.0  0.23  0.43  1.0
  Zr  Zr3  1  0.16  0.0  0.45  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.88  1.0

data_Zr2ScBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.45
_cell_length_c   5.79
_cell_angle_alpha   112.62
_cell_angle_beta   111.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScBi
_chemical_formula_sum   'Zr2 Sc1 Bi1'
_cell_volume   93.91
_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
  Zr  Zr0  1  0.0  0.45  0.29  1.0
  Zr  Zr1  1  0.77  0.21  0.21  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.88  0.88  1.0

Zr Zr Sc Bi