data_CaRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.07
_cell_angle_alpha   108.11
_cell_angle_beta   108.11
_cell_angle_gamma   33.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Mo
_chemical_formula_sum   'Ca1 Re2 Mo1'
_cell_volume   74.09
_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  0.4  1.0
  Re  Re2  1  0.42  0.0  0.77  1.0
  Re  Re3  1  0.49  0.0  0.93  1.0
  Mo  Mo1  1  0.93  0.0  0.89  1.0

data_CaRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.07
_cell_length_c   5.27
_cell_angle_alpha   108.11
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Mo
_chemical_formula_sum   'Ca1 Re2 Mo1'
_cell_volume   74.09
_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  0.4  0.24  1.0
  Re  Re1  1  0.0  0.77  0.42  1.0
  Re  Re2  1  0.0  0.93  0.49  1.0
  Mo  Mo3  1  0.0  0.89  0.93  1.0

Ca Re Re Mo