data_CaRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.18
_cell_angle_alpha   107.92
_cell_angle_beta   107.92
_cell_angle_gamma   34.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Mo
_chemical_formula_sum   'Ca1 Re2 Mo1'
_cell_volume   74.29
_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  0.0  1.0
  Re  Re2  1  0.21  0.0  0.56  1.0
  Re  Re3  1  0.07  0.0  0.34  1.0
  Mo  Mo1  1  0.14  0.0  0.45  1.0

data_CaRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.18
_cell_length_c   5.2
_cell_angle_alpha   107.92
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Mo
_chemical_formula_sum   'Ca1 Re2 Mo1'
_cell_volume   74.29
_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  0.0  1.0
  Re  Re1  1  0.0  0.34  0.07  1.0
  Re  Re2  1  0.0  0.56  0.21  1.0
  Mo  Mo3  1  0.0  0.45  0.14  1.0

Ca Re Re Mo