data_YMgTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.1
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgTc2
_chemical_formula_sum   'Y1 Mg1 Tc2'
_cell_volume   79.52
_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
  Y  Y3  1  0.77  0.0  0.09  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.54  0.05  0.18  1.0
  Tc  Tc2  1  0.14  0.05  0.99  1.0

data_YMgTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.1
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgTc2
_chemical_formula_sum   'Y1 Mg1 Tc2'
_cell_volume   79.52
_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
  Y  Y0  1  0.77  0.0  0.09  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.14  0.05  0.99  1.0
  Tc  Tc3  1  0.54  0.05  0.18  1.0

Y Mg Tc Tc
Y Mg Tc Tc 0 2 o o o 0 1 + o o 1 3 o o - 