data_LiTa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   145.94
_cell_angle_beta   131.03
_cell_angle_gamma   61.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Mn
_chemical_formula_sum   'Li1 Ta2 Mn1'
_cell_volume   61.41
_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
  Li  Li0  1  0.0  0.0  0.78  1.0
  Ta  Ta2  1  0.0  0.0  0.81  1.0
  Ta  Ta3  1  0.55  0.0  0.26  1.0
  Mn  Mn1  1  0.0  0.19  0.34  1.0

data_LiTa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.37
_cell_length_c   5.27
_cell_angle_alpha   114.48
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Mn
_chemical_formula_sum   'Li1 Ta2 Mn1'
_cell_volume   61.41
_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
  Li  Li0  1  0.22  0.22  0.22  1.0
  Ta  Ta1  1  0.19  0.19  0.19  1.0
  Ta  Ta2  1  0.29  0.74  0.29  1.0
  Mn  Mn3  1  0.66  0.85  0.85  1.0

Li Ta Ta Mn
Li Ta Ta Mn 0 1 o o o 0 2 o o + 0 2 - o o 0 3 o o + 1 2 o o + 1 2 - o o 1 3 o o + 