data_CaScMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   133.71
_cell_angle_beta   133.71
_cell_angle_gamma   67.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScMn2
_chemical_formula_sum   'Ca1 Sc1 Mn2'
_cell_volume   81.88
_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  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.13  0.25  1.0
  Mn  Mn1  1  0.13  0.0  0.25  1.0
  Mn  Mn2  1  0.0  0.0  0.51  1.0

data_CaScMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.42
_cell_angle_alpha   113.14
_cell_angle_beta   113.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScMn2
_chemical_formula_sum   'Ca1 Sc1 Mn2'
_cell_volume   81.88
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.12  0.25  0.12  1.0
  Mn  Mn2  1  0.25  0.12  0.12  1.0
  Mn  Mn3  1  0.51  0.51  0.51  1.0

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