data_TaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.58
_cell_angle_alpha   102.54
_cell_angle_beta   102.54
_cell_angle_gamma   45.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnSe2
_chemical_formula_sum   'Ta1 Mn1 Se2'
_cell_volume   65.04
_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  Ta3  1  0.15  0.0  0.71  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.94  0.0  0.17  1.0
  Se  Se2  1  0.36  0.0  0.25  1.0

data_TaMnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.12
_cell_length_c   5.58
_cell_angle_alpha   102.54
_cell_angle_beta   90.0
_cell_angle_gamma   112.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnSe2
_chemical_formula_sum   'Ta1 Mn1 Se2'
_cell_volume   65.04
_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  Ta0  1  0.0  0.85  0.29  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.06  0.83  1.0
  Se  Se3  1  0.0  0.64  0.75  1.0

Ta Mn Se Se