data_MgTaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.37
_cell_angle_alpha   91.73
_cell_angle_beta   91.73
_cell_angle_gamma   31.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaMo2
_chemical_formula_sum   'Mg1 Ta1 Mo2'
_cell_volume   68.76
_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  0.26  0.0  0.04  1.0
  Ta  Ta3  1  0.74  0.0  0.68  1.0
  Mo  Mo1  1  0.51  0.0  0.01  1.0
  Mo  Mo2  1  0.18  0.0  0.31  1.0

data_MgTaMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.97
_cell_length_c   5.37
_cell_angle_alpha   91.73
_cell_angle_beta   90.0
_cell_angle_gamma   105.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaMo2
_chemical_formula_sum   'Mg1 Ta1 Mo2'
_cell_volume   68.76
_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  0.74  0.96  1.0
  Ta  Ta1  1  0.0  0.26  0.32  1.0
  Mo  Mo2  1  0.0  0.49  0.99  1.0
  Mo  Mo3  1  0.0  0.82  0.69  1.0

Mg Ta Mo Mo
Mg Ta Mo Mo 0 3 o o o 0 2 o o o 1 2 o o + 