data_LaBeTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   42.05
_cell_angle_beta   42.05
_cell_angle_gamma   42.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeTc2
_chemical_formula_sum   'La1 Be1 Tc2'
_cell_volume   81.42
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.94  1.0
  Tc  Tc2  1  0.0  0.0  0.05  1.0
  Tc  Tc3  1  0.0  0.0  0.98  1.0

data_LaBeTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   4.2
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   114.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBeTc2
_chemical_formula_sum   'La2 Be2 Tc4'
_cell_volume   162.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  -0.0  0.0  0.94  1.0
  Tc  Tc2  2  -0.0  0.0  0.98  1.0
  Tc  Tc3  2  0.0  0.0  0.05  1.0

La Be Tc Tc
La Be Tc Tc 0 3 o o - 0 2 o o o 1 3 o o o 