data_SrTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTa2Se
_chemical_formula_sum   'Sr1 Ta2 Se1'
_cell_volume   90.6
_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  Sr1  1  0.85  0.0  0.0  1.0
  Ta  Ta2  1  0.42  0.48  0.58  1.0
  Ta  Ta3  1  0.42  0.52  0.58  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_SrTa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.69
_cell_length_c   5.78
_cell_angle_alpha   119.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTa2Se
_chemical_formula_sum   'Sr1 Ta2 Se1'
_cell_volume   90.6
_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  0.85  1.0
  Ta  Ta1  1  0.58  0.48  0.9  1.0
  Ta  Ta2  1  0.58  0.52  0.94  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Ta Ta Se
Sr Ta Ta Se 0 3 + o o 1 2 o o o 