data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   55.54
_cell_angle_beta   55.54
_cell_angle_gamma   55.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlO3
_chemical_formula_sum   'Mn2 Al2 O6'
_cell_volume   94.99
_cell_formula_units_Z   2
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
  Mn  Mn2  1  0.0  0.0  0.67  1.0
  Mn  Mn3  1  0.0  0.0  0.76  1.0
  Al  Al0  1  0.0  0.0  0.41  1.0
  Al  Al1  1  0.0  0.0  0.02  1.0
  O  O4  1  0.03  0.49  0.77  1.0
  O  O5  1  0.78  0.09  0.77  1.0
  O  O6  1  0.19  0.41  0.77  1.0
  O  O7  1  0.81  0.59  0.66  1.0
  O  O8  1  0.22  0.91  0.66  1.0
  O  O9  1  0.97  0.51  0.66  1.0

data_MnAlO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.31
_cell_angle_alpha   62.23
_cell_angle_beta   62.23
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnAlO3
_chemical_formula_sum   'Mn2 Al2 O6'
_cell_volume   94.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mn  Mn0  2  0.0  0.05  0.45  1.0
  Al  Al1  2  0.0  0.31  0.19  1.0
  O  O2  2  0.09  0.05  0.57  1.0
  O  O3  2  0.41  0.05  0.84  1.0
  O  O4  2  0.49  0.05  0.92  1.0

Mn Mn Al Al O O O O O O