data_BaZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   148.68
_cell_angle_beta   141.41
_cell_angle_gamma   50.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTc2
_chemical_formula_sum   'Ba1 Zr1 Tc2'
_cell_volume   112.22
_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
  Ba  Ba0  1  0.0  0.32  0.67  1.0
  Zr  Zr3  1  0.0  0.0  0.71  1.0
  Tc  Tc1  1  0.0  0.0  0.49  1.0
  Tc  Tc2  1  0.9  0.0  0.84  1.0

data_BaZrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.65
_cell_length_c   7.03
_cell_angle_alpha   109.3
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTc2
_chemical_formula_sum   'Ba1 Zr1 Tc2'
_cell_volume   112.22
_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
  Ba  Ba0  1  0.33  0.65  0.65  1.0
  Zr  Zr1  1  0.29  0.29  0.29  1.0
  Tc  Tc2  1  0.06  0.16  0.06  1.0
  Tc  Tc3  1  0.51  0.51  0.51  1.0

Ba Zr Tc Tc
Ba Zr Tc Tc 0 2 o o o 1 3 - o o 1 2 o o o 