data_MgRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   145.55
_cell_angle_beta   129.42
_cell_angle_gamma   62.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Mo
_chemical_formula_sum   'Mg1 Re2 Mo1'
_cell_volume   62.35
_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
  Mg  Mg0  1  0.0  0.0  0.01  1.0
  Re  Re2  1  0.0  0.0  0.47  1.0
  Re  Re3  1  0.55  0.0  0.36  1.0
  Mo  Mo1  1  0.0  0.24  0.12  1.0

data_MgRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.48
_cell_length_c   5.24
_cell_angle_alpha   115.29
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Mo
_chemical_formula_sum   'Mg1 Re2 Mo1'
_cell_volume   62.35
_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
  Mg  Mg0  1  0.0  0.01  0.01  1.0
  Re  Re1  1  0.0  0.36  0.81  1.0
  Re  Re2  1  0.0  0.47  0.47  1.0
  Mo  Mo3  1  0.76  0.88  0.88  1.0

Mg Re Re Mo
Mg Re Re Mo 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o + 1 2 - o o 2 3 o o o 2 3 + o + 