data_SrCa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   135.91
_cell_angle_beta   127.28
_cell_angle_gamma   71.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Re
_chemical_formula_sum   'Sr1 Ca2 Re1'
_cell_volume   117.87
_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  0.0  0.09  1.0
  Ca  Ca0  1  0.26  0.0  0.03  1.0
  Ca  Ca1  1  0.0  0.0  0.77  1.0
  Re  Re2  1  0.26  0.0  0.79  1.0

data_SrCa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   5.34
_cell_length_c   6.01
_cell_angle_alpha   116.36
_cell_angle_beta   112.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Re
_chemical_formula_sum   'Sr1 Ca2 Re1'
_cell_volume   117.87
_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  0.09  0.09  1.0
  Ca  Ca1  1  0.0  0.03  0.78  1.0
  Ca  Ca2  1  0.0  0.77  0.77  1.0
  Re  Re3  1  0.0  0.79  0.53  1.0

Sr Ca Ca Re
Sr Ca Ca Re 0 1 o o o 0 2 o o - 1 2 o o - 1 3 o o - 2 3 o o o 