data_Ca2ScSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   135.9
_cell_angle_beta   134.94
_cell_angle_gamma   64.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScSn
_chemical_formula_sum   'Ca2 Sc1 Sn1'
_cell_volume   113.94
_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  0.36  0.54  1.0
  Ca  Ca1  1  0.32  0.0  0.67  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.21  1.0

data_Ca2ScSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.73
_cell_length_c   6.17
_cell_angle_alpha   112.53
_cell_angle_beta   112.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScSn
_chemical_formula_sum   'Ca2 Sc1 Sn1'
_cell_volume   113.94
_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  0.67  0.35  1.0
  Ca  Ca1  1  0.64  0.17  0.17  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.21  0.21  1.0

Ca Ca Sc Sn