data_TcOs2Se
_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   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcOs2Se
_chemical_formula_sum   'Tc1 Os2 Se1'
_cell_volume   59.81
_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
  Tc  Tc3  1  0.0  0.0  0.91  1.0
  Os  Os0  1  0.0  0.96  0.95  1.0
  Os  Os1  1  0.96  0.0  0.95  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcOs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   125.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcOs2Se
_chemical_formula_sum   'Tc2 Os4 Se2'
_cell_volume   119.62
_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  2  0.09  0.0  0.09  1.0
  Os  Os1  4  0.02  0.02  0.0  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Tc Os Os Se