data_SrCa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   146.28
_cell_angle_beta   132.27
_cell_angle_gamma   59.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2
_chemical_formula_sum   'Sr1 Ca2'
_cell_volume   138.26
_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  Sr2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.11  1.0
  Ca  Ca1  1  0.0  0.0  0.99  1.0

data_SrCa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.65
_cell_length_c   6.98
_cell_angle_alpha   113.87
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2
_chemical_formula_sum   'Sr1 Ca2'
_cell_volume   138.26
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.11  0.11  1.0
  Ca  Ca2  1  0.0  0.99  0.99  1.0

Sr Ca Ca