data_NaLaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   130.78
_cell_angle_beta   127.6
_cell_angle_gamma   74.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaMn2
_chemical_formula_sum   'Na1 La1 Mn2'
_cell_volume   100.16
_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  Na3  1  0.0  0.0  0.0  1.0
  La  La0  1  0.0  0.0  0.41  1.0
  Mn  Mn1  1  0.31  0.0  0.15  1.0
  Mn  Mn2  1  0.0  0.45  0.27  1.0

data_NaLaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.9
_cell_length_c   5.55
_cell_angle_alpha   116.2
_cell_angle_beta   114.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaMn2
_chemical_formula_sum   'Na1 La1 Mn2'
_cell_volume   100.16
_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  Na0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.41  0.41  1.0
  Mn  Mn2  1  0.0  0.15  0.83  1.0
  Mn  Mn3  1  0.55  0.82  0.82  1.0

Na La Mn Mn
Na La Mn Mn 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o - o 1 2 o o o 