data_TaMnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   144.66
_cell_angle_beta   144.66
_cell_angle_gamma   50.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnSe
_chemical_formula_sum   'Ta1 Mn1 Se1'
_cell_volume   45.51
_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  Ta2  1  0.0  0.0  0.11  1.0
  Mn  Mn0  1  0.0  0.0  0.01  1.0
  Se  Se1  1  0.0  0.0  0.19  1.0

data_TaMnSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   115.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMnSe
_chemical_formula_sum   'Ta2 Mn2 Se2'
_cell_volume   91.01
_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  0.89  1.0
  Mn  Mn1  2  0.0  0.0  0.99  1.0
  Se  Se2  2  0.0  0.0  0.81  1.0

Ta Mn Se
Ta Mn Se 0 1 o o o 0 2 o o o 