data_CaSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.42
_cell_angle_alpha   104.25
_cell_angle_beta   104.25
_cell_angle_gamma   36.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca1 Sc2 Mn1'
_cell_volume   86.01
_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
  Ca  Ca0  1  0.11  0.0  0.49  1.0
  Sc  Sc2  1  0.2  0.0  0.18  1.0
  Sc  Sc3  1  0.46  0.0  0.12  1.0
  Mn  Mn1  1  0.09  0.0  0.06  1.0

data_CaSc2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.26
_cell_length_c   5.42
_cell_angle_alpha   104.25
_cell_angle_beta   90.0
_cell_angle_gamma   108.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mn
_chemical_formula_sum   'Ca1 Sc2 Mn1'
_cell_volume   86.01
_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
  Ca  Ca0  1  0.0  0.89  0.51  1.0
  Sc  Sc1  1  0.0  0.54  0.88  1.0
  Sc  Sc2  1  0.0  0.8  0.82  1.0
  Mn  Mn3  1  0.0  0.91  0.94  1.0

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