data_CaCrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   2.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrRe
_chemical_formula_sum   'Ca1 Cr1 Re1'
_cell_volume   50.1
_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  0.0  0.02  1.0
  Cr  Cr1  1  0.0  0.68  0.01  1.0
  Re  Re2  1  0.32  0.34  0.65  1.0

data_CaCrRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrRe
_chemical_formula_sum   'Ca1 Cr1 Re1'
_cell_volume   50.1
_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  0.02  0.0  0.0  1.0
  Cr  Cr1  1  0.01  0.0  0.68  1.0
  Re  Re2  1  0.65  0.32  0.34  1.0

Ca Cr Re
Ca Cr Re 0 1 o - o 0 2 o o - 