data_BaLaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.56
_cell_angle_alpha   108.51
_cell_angle_beta   108.51
_cell_angle_gamma   33.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaMn2
_chemical_formula_sum   'Ba1 La1 Mn2'
_cell_volume   112.58
_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
  Ba  Ba0  1  0.26  0.0  0.85  1.0
  La  La1  1  0.37  0.0  0.02  1.0
  Mn  Mn2  1  0.52  0.0  0.01  1.0
  Mn  Mn3  1  0.06  0.0  0.99  1.0

data_BaLaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.56
_cell_length_c   6.26
_cell_angle_alpha   108.51
_cell_angle_beta   106.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaMn2
_chemical_formula_sum   'Ba1 La1 Mn2'
_cell_volume   112.58
_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
  Ba  Ba0  1  0.0  0.85  0.26  1.0
  La  La1  1  0.0  0.02  0.37  1.0
  Mn  Mn2  1  0.0  0.01  0.52  1.0
  Mn  Mn3  1  0.0  0.99  0.06  1.0

Ba La Mn Mn
Ba La Mn Mn 0 1 o o + 0 3 o o o 1 2 o o o 1 3 o o - 