data_CaCr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.26
_cell_angle_alpha   105.74
_cell_angle_beta   105.74
_cell_angle_gamma   34.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Re
_chemical_formula_sum   'Ca1 Cr2 Re1'
_cell_volume   68.97
_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  0.24  0.0  0.81  1.0
  Cr  Cr1  1  0.27  0.0  0.48  1.0
  Cr  Cr2  1  0.53  0.0  0.25  1.0
  Re  Re3  1  0.75  0.0  0.03  1.0

data_CaCr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.9
_cell_length_c   5.26
_cell_angle_alpha   105.74
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Re
_chemical_formula_sum   'Ca1 Cr2 Re1'
_cell_volume   68.97
_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  0.76  0.19  1.0
  Cr  Cr1  1  0.0  0.47  0.75  1.0
  Cr  Cr2  1  0.0  0.73  0.52  1.0
  Re  Re3  1  0.0  0.25  0.97  1.0

Ca Cr Cr Re