data_ScMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnBi2
_chemical_formula_sum   'Sc1 Mn1 Bi2'
_cell_volume   97.79
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.91  1.0
  Bi  Bi0  1  0.21  0.0  0.05  1.0
  Bi  Bi1  1  0.21  0.0  0.77  1.0

data_ScMnBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnBi2
_chemical_formula_sum   'Sc1 Mn1 Bi2'
_cell_volume   97.79
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.91  1.0
  Bi  Bi2  1  0.21  0.0  0.05  1.0
  Bi  Bi3  1  0.21  0.0  0.77  1.0

Sc Mn Bi Bi
Sc Mn Bi Bi 0 1 o o - 0 2 o o o 1 3 o o o 