data_Na2TaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   145.89
_cell_angle_beta   145.89
_cell_angle_gamma   49.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaMn
_chemical_formula_sum   'Na2 Ta1 Mn1'
_cell_volume   72.55
_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
  Na  Na1  1  0.8  0.0  0.79  1.0
  Na  Na2  1  0.0  0.8  0.79  1.0
  Ta  Ta3  1  0.0  0.0  0.59  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0

data_Na2TaMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   114.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TaMn
_chemical_formula_sum   'Na4 Ta2 Mn2'
_cell_volume   145.11
_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
  Na  Na0  4  0.4  0.4  0.01  1.0
  Ta  Ta1  2  0.0  0.0  0.41  1.0
  Mn  Mn2  2  0.0  0.0  0.0  1.0

Na Na Ta Mn
Na Na Ta Mn 0 3 + o + 0 2 + o o 1 3 o + + 1 2 o + o 2 3 o o + 