data_LiTa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.71
_cell_angle_alpha   99.05
_cell_angle_beta   99.05
_cell_angle_gamma   111.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Mn
_chemical_formula_sum   'Li1 Ta2 Mn1'
_cell_volume   60.5
_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  0.0  1.0
  Ta  Ta2  1  0.03  0.94  0.3  1.0
  Ta  Ta3  1  0.03  0.06  0.3  1.0
  Mn  Mn1  1  0.82  0.0  0.0  1.0

data_LiTa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   111.25
_cell_angle_beta   99.05
_cell_angle_gamma   99.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Mn
_chemical_formula_sum   'Li1 Ta2 Mn1'
_cell_volume   60.5
_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  0.0  1.0
  Ta  Ta1  1  0.3  0.03  0.06  1.0
  Ta  Ta2  1  0.3  0.03  0.94  1.0
  Mn  Mn3  1  0.0  0.82  0.0  1.0

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