data_CaBe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.17
_cell_angle_alpha   105.34
_cell_angle_beta   105.34
_cell_angle_gamma   32.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Tc
_chemical_formula_sum   'Ca1 Be2 Tc1'
_cell_volume   60.29
_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  Ca2  1  0.91  0.0  0.58  1.0
  Be  Be0  1  0.86  0.0  0.12  1.0
  Be  Be1  1  0.48  0.0  0.07  1.0
  Tc  Tc3  1  0.3  0.0  0.69  1.0

data_CaBe2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.73
_cell_length_c   5.17
_cell_angle_alpha   105.34
_cell_angle_beta   90.0
_cell_angle_gamma   106.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Tc
_chemical_formula_sum   'Ca1 Be2 Tc1'
_cell_volume   60.29
_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  0.09  0.42  1.0
  Be  Be1  1  0.0  0.14  0.88  1.0
  Be  Be2  1  0.0  0.52  0.93  1.0
  Tc  Tc3  1  0.0  0.7  0.31  1.0

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