data_Sr3Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   117.01
_cell_angle_beta   117.01
_cell_angle_gamma   117.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Ca
_chemical_formula_sum   'Sr3 Ca1'
_cell_volume   201.46
_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  Sr1  1  0.0  0.79  0.35  1.0
  Sr  Sr2  1  0.72  0.1  0.35  1.0
  Sr  Sr3  1  0.28  0.1  0.35  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0

data_Sr3Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   117.01
_cell_angle_beta   100.07
_cell_angle_gamma   100.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Ca
_chemical_formula_sum   'Sr3 Ca1'
_cell_volume   201.46
_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  0.35  0.63  0.24  1.0
  Sr  Sr1  1  0.35  0.06  0.24  1.0
  Sr  Sr2  1  0.35  0.35  0.55  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0

Sr Sr Sr Ca