data_CaMg2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.75
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Tc
_chemical_formula_sum   'Ca1 Mg2 Tc1'
_cell_volume   83.63
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.68  0.37  0.75  1.0
  Mg  Mg2  1  0.86  0.37  0.25  1.0
  Tc  Tc3  1  0.77  0.0  0.0  1.0

data_CaMg2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.75
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Tc
_chemical_formula_sum   'Ca1 Mg2 Tc1'
_cell_volume   83.63
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.68  0.37  0.75  1.0
  Mg  Mg2  1  0.86  0.37  0.25  1.0
  Tc  Tc3  1  0.77  0.0  0.0  1.0

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