data_MgTa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   146.49
_cell_angle_beta   128.86
_cell_angle_gamma   62.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Ru
_chemical_formula_sum   'Mg1 Ta2 Ru1'
_cell_volume   68.44
_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  0.81  1.0
  Ta  Ta2  1  0.0  0.0  0.14  1.0
  Ta  Ta3  1  0.57  0.0  0.24  1.0
  Ru  Ru1  1  0.0  0.35  0.4  1.0

data_MgTa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.7
_cell_length_c   5.44
_cell_angle_alpha   115.57
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Ru
_chemical_formula_sum   'Mg1 Ta2 Ru1'
_cell_volume   68.44
_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  0.81  0.81  1.0
  Ta  Ta1  1  0.0  0.14  0.14  1.0
  Ta  Ta2  1  0.0  0.24  0.67  1.0
  Ru  Ru3  1  0.65  0.05  0.05  1.0

Mg Ta Ta Ru
Mg Ta Ta Ru 0 3 o o + 0 3 o - o 0 1 o o + 0 2 o o + 0 2 - o o 1 3 o o o 1 2 o o o 1 2 - o o 2 3 o - - 2 3 o o o 2 3 + o o 2 2 o + + 