data_MgTc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.68
_cell_angle_alpha   101.75
_cell_angle_beta   101.75
_cell_angle_gamma   114.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2B
_chemical_formula_sum   'Mg1 Tc2 B1'
_cell_volume   53.21
_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  Mg1  1  0.63  0.0  0.0  1.0
  Tc  Tc2  1  0.81  0.97  0.24  1.0
  Tc  Tc3  1  0.81  0.03  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgTc2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   114.26
_cell_angle_beta   101.75
_cell_angle_gamma   101.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2B
_chemical_formula_sum   'Mg1 Tc2 B1'
_cell_volume   53.21
_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  0.63  0.0  1.0
  Tc  Tc1  1  0.24  0.81  0.97  1.0
  Tc  Tc2  1  0.24  0.81  0.03  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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