data_ReTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTc2Se
_chemical_formula_sum   'Re1 Tc2 Se1'
_cell_volume   59.93
_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
  Re  Re0  1  0.0  0.0  0.91  1.0
  Tc  Tc2  1  0.96  0.0  0.95  1.0
  Tc  Tc3  1  0.0  0.96  0.95  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_ReTc2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   125.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReTc2Se
_chemical_formula_sum   'Re2 Tc4 Se2'
_cell_volume   119.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  4  0.02  0.02  0.0  1.0
  Re  Re1  2  0.09  0.0  0.09  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Re Tc Tc Se
Re Tc Tc Se 0 1 - o o 0 2 o - o 0 3 o o + 1 3 + o + 2 3 o + + 