data_TaZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   152.14
_cell_angle_beta   152.14
_cell_angle_gamma   39.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaZnSe
_chemical_formula_sum   'Ta1 Zn1 Se1'
_cell_volume   61.53
_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
  Ta  Ta1  1  0.0  0.0  0.21  1.0
  Zn  Zn2  1  0.0  0.0  0.65  1.0
  Se  Se0  1  0.0  0.0  0.81  1.0

data_TaZnSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   109.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaZnSe
_chemical_formula_sum   'Ta2 Zn2 Se2'
_cell_volume   123.06
_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
  Ta  Ta0  2  0.0  0.0  0.79  1.0
  Zn  Zn1  2  0.0  0.0  0.35  1.0
  Se  Se2  2  0.0  0.0  0.19  1.0

Ta Zn Se
Ta Zn Se 0 0 + o + 0 0 o + + 0 2 o o - 0 1 o o o 1 2 o o o 