data_Sc2CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   135.67
_cell_angle_beta   125.49
_cell_angle_gamma   72.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoBi
_chemical_formula_sum   'Sc2 Co1 Bi1'
_cell_volume   79.58
_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
  Sc  Sc2  1  0.97  0.0  0.81  1.0
  Sc  Sc3  1  0.0  0.39  0.4  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.21  1.0

data_Sc2CoBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.79
_cell_length_c   5.23
_cell_angle_alpha   117.26
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoBi
_chemical_formula_sum   'Sc2 Co1 Bi1'
_cell_volume   79.58
_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
  Sc  Sc0  1  0.0  0.81  0.84  1.0
  Sc  Sc1  1  0.61  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.21  0.21  1.0

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