data_TaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2
_chemical_formula_sum   'Ta2 Mn4'
_cell_volume   82.51
_cell_formula_units_Z   2
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  Ta4  1  0.0  0.52  0.74  1.0
  Ta  Ta5  1  0.18  0.26  0.25  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.49  1.0
  Mn  Mn2  1  0.0  0.52  0.25  1.0
  Mn  Mn3  1  0.18  0.26  0.74  1.0

data_TaMn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.37
_cell_length_b   4.99
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaMn2
_chemical_formula_sum   'Ta2 Mn4'
_cell_volume   82.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.52  1.0
  Ta  Ta1  1  0.18  0.5  0.26  1.0
  Mn  Mn2  2  0.0  0.26  0.0  1.0
  Mn  Mn3  1  0.0  0.5  0.52  1.0
  Mn  Mn4  1  0.18  0.0  0.26  1.0

Ta Ta Mn Mn Mn Mn
Ta Ta Mn Mn Mn Mn 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 5 o o - 3 5 o o o 