[CIF]
data_Ca2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42426777
_cell_length_b   3.42426777
_cell_length_c   8.61048786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScFe
_chemical_formula_sum   'Ca2 Sc1 Fe1'
_cell_volume   100.96322050
_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  1.71213389  1.71213389  8.24473595  1
  Ca  Ca1  1  0.00000000  0.00000000  2.74490625  1
  Fe  Fe2  1  1.71213389  1.71213389  4.76376334  1
  Sc  Sc3  1  0.00000000  0.00000000  5.77281410  1
[/CIF]
