data_Mg2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   145.12
_cell_angle_beta   127.5
_cell_angle_gamma   64.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoRu
_chemical_formula_sum   'Mg2 Mo1 Ru1'
_cell_volume   68.36
_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  0.87  1.0
  Mg  Mg1  1  0.6  0.0  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.77  1.0
  Ru  Ru3  1  0.0  0.36  0.1  1.0

data_Mg2MoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.73
_cell_length_c   5.34
_cell_angle_alpha   116.25
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoRu
_chemical_formula_sum   'Mg2 Mo1 Ru1'
_cell_volume   68.36
_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  0.13  0.13  0.13  1.0
  Mg  Mg1  1  0.27  0.67  0.27  1.0
  Mo  Mo2  1  0.23  0.23  0.23  1.0
  Ru  Ru3  1  0.9  0.26  0.26  1.0

Mg Mg Mo Ru