data_SrCa2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   5.87
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Sc
_chemical_formula_sum   'Sr1 Ca2 Sc1'
_cell_volume   152.68
_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
  Sr  Sr3  1  0.1  0.0  0.53  1.0
  Ca  Ca0  1  0.72  0.94  0.44  1.0
  Ca  Ca1  1  0.49  0.94  0.62  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0

data_SrCa2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.87
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Sc
_chemical_formula_sum   'Sr1 Ca2 Sc1'
_cell_volume   152.68
_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
  Sr  Sr0  1  0.1  0.0  0.53  1.0
  Ca  Ca1  1  0.49  0.94  0.62  1.0
  Ca  Ca2  1  0.72  0.94  0.44  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Sr Ca Ca Sc