data_Ca2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.77
_cell_angle_alpha   94.81
_cell_angle_beta   94.81
_cell_angle_gamma   31.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeRe
_chemical_formula_sum   'Ca2 Fe1 Re1'
_cell_volume   80.04
_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
  Ca  Ca0  1  0.11  0.0  0.31  1.0
  Ca  Ca1  1  0.35  0.0  0.44  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.73  0.0  0.88  1.0

data_Ca2FeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.17
_cell_length_c   5.77
_cell_angle_alpha   94.81
_cell_angle_beta   90.0
_cell_angle_gamma   105.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeRe
_chemical_formula_sum   'Ca2 Fe1 Re1'
_cell_volume   80.04
_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
  Ca  Ca0  1  0.0  0.65  0.56  1.0
  Ca  Ca1  1  0.0  0.89  0.69  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.27  0.12  1.0

Ca Ca Fe Re