data_SrZr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Tc
_chemical_formula_sum   'Sr1 Zr2 Tc1'
_cell_volume   103.57
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.3  0.0  0.24  1.0
  Zr  Zr3  1  0.3  0.0  0.13  1.0
  Tc  Tc1  1  0.0  0.0  0.69  1.0

data_SrZr2Tc
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrZr2Tc
_chemical_formula_sum   'Sr1 Zr2 Tc1'
_cell_volume   103.66
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.3  0.0  0.13  1.0
  Zr  Zr2  1  0.3  0.0  0.24  1.0
  Tc  Tc3  1  0.0  0.0  0.69  1.0

Sr Zr Zr Tc
Sr Zr Zr Tc 0 2 o o o 0 3 o o - 1 2 o o o 3 3 o + o 3 3 + o o 