data_CaScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScFe2
_chemical_formula_sum   'Ca1 Sc1 Fe2'
_cell_volume   79.51
_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  0.0  0.42  1.0
  Fe  Fe1  1  0.37  0.0  0.19  1.0
  Fe  Fe2  1  0.37  0.0  0.65  1.0

data_CaScFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaScFe2
_chemical_formula_sum   'Ca1 Sc1 Fe2'
_cell_volume   79.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.42  1.0
  Fe  Fe2  1  0.37  0.0  0.19  1.0
  Fe  Fe3  1  0.37  0.0  0.65  1.0

Ca Sc Fe Fe
Ca Sc Fe Fe 0 2 o o o 1 2 o o o 1 3 o o o 