data_BeCuTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuTc2
_chemical_formula_sum   'Be1 Cu1 Tc2'
_cell_volume   50.52
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.85  0.0  0.85  1.0
  Tc  Tc2  1  0.0  0.0  0.69  1.0
  Tc  Tc3  1  0.0  0.85  0.85  1.0

data_BeCuTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.53
_cell_angle_alpha   114.12
_cell_angle_beta   114.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuTc2
_chemical_formula_sum   'Be1 Cu1 Tc2'
_cell_volume   50.52
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.69  0.69  0.69  1.0
  Cu  Cu2  1  0.85  1.0  1.0  1.0
  Tc  Tc3  1  1.0  0.85  1.0  1.0

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