data_SrCaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   144.56
_cell_angle_beta   128.83
_cell_angle_gamma   63.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaRe2
_chemical_formula_sum   'Sr1 Ca1 Re2'
_cell_volume   102.4
_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  0.0  0.64  0.19  1.0
  Ca  Ca0  1  0.0  0.0  0.48  1.0
  Re  Re1  1  0.0  0.64  0.6  1.0
  Re  Re2  1  0.0  0.0  0.33  1.0

data_SrCaRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.29
_cell_length_c   6.12
_cell_angle_alpha   115.59
_cell_angle_beta   107.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaRe2
_chemical_formula_sum   'Sr1 Ca1 Re2'
_cell_volume   102.4
_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  0.81  0.46  0.46  1.0
  Ca  Ca1  1  0.52  0.52  0.52  1.0
  Re  Re2  1  0.4  0.04  0.04  1.0
  Re  Re3  1  0.67  0.67  0.67  1.0

Sr Ca Re Re