data_Sc3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   147.71
_cell_angle_beta   64.86
_cell_angle_gamma   125.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Mn
_chemical_formula_sum   'Sc3 Mn1'
_cell_volume   85.23
_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  Sc1  1  0.0  0.21  0.79  1.0
  Sc  Sc2  1  0.0  0.0  0.93  1.0
  Sc  Sc3  1  0.0  0.63  0.79  1.0
  Mn  Mn0  1  0.0  0.92  0.62  1.0

data_Sc3Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.34
_cell_length_c   5.83
_cell_angle_alpha   117.29
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Mn
_chemical_formula_sum   'Sc3 Mn1'
_cell_volume   85.23
_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  0.79  0.16  0.16  1.0
  Sc  Sc1  1  0.79  0.58  0.58  1.0
  Sc  Sc2  1  0.93  0.93  0.93  1.0
  Mn  Mn3  1  0.62  0.7  0.7  1.0

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