data_ScMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.79
_cell_angle_alpha   100.58
_cell_angle_beta   100.58
_cell_angle_gamma   34.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn3
_chemical_formula_sum   'Sc1 Mn3'
_cell_volume   61.11
_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  Mn0  1  0.54  0.0  0.4  1.0
  Mn  Mn1  1  0.64  0.0  0.3  1.0
  Mn  Mn2  1  0.09  0.0  0.35  1.0

data_ScMn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.77
_cell_length_c   4.79
_cell_angle_alpha   100.58
_cell_angle_beta   90.0
_cell_angle_gamma   107.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn3
_chemical_formula_sum   'Sc1 Mn3'
_cell_volume   61.11
_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  0.36  0.7  1.0
  Mn  Mn2  1  0.0  0.46  0.6  1.0
  Mn  Mn3  1  0.0  0.91  0.65  1.0

Sc Mn Mn Mn
Sc Mn Mn Mn 0 3 o o o 1 2 o o o 