data_BeTc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTc2As
_chemical_formula_sum   'Be1 Tc2 As1'
_cell_volume   54.8
_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  Be1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.55  0.0  0.72  1.0
  Tc  Tc3  1  0.55  0.0  0.66  1.0
  As  As0  1  0.0  0.0  0.69  1.0

data_BeTc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTc2As
_chemical_formula_sum   'Be1 Tc2 As1'
_cell_volume   54.8
_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  0.55  0.0  0.66  1.0
  Tc  Tc2  1  0.55  0.0  0.72  1.0
  As  As3  1  0.0  0.0  0.69  1.0

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