data_Ca(MnAl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.74
_cell_angle_alpha   97.99
_cell_angle_beta   97.99
_cell_angle_gamma   135.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MnAl3)3
_chemical_formula_sum   'Ca1 Mn3 Al9'
_cell_volume   206.04
_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
  Ca  Ca0  1  0.76  0.0  0.13  1.0
  Mn  Mn1  1  0.58  0.0  0.0  1.0
  Mn  Mn2  1  0.05  0.82  0.13  1.0
  Mn  Mn3  1  0.05  0.18  0.13  1.0
  Al  Al4  1  0.38  0.52  0.75  1.0
  Al  Al5  1  0.3  0.48  0.51  1.0
  Al  Al6  1  0.3  0.52  0.51  1.0
  Al  Al7  1  0.38  0.48  0.75  1.0
  Al  Al8  1  0.41  0.86  0.22  1.0
  Al  Al9  1  0.27  0.14  0.04  1.0
  Al  Al10  1  0.27  0.86  0.04  1.0
  Al  Al11  1  0.41  0.14  0.22  1.0
  Al  Al12  1  0.0  0.0  0.0  1.0

data_Ca(MnAl3)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.17
_cell_length_b   6.74
_cell_length_c   6.87
_cell_angle_alpha   82.01
_cell_angle_beta   67.91
_cell_angle_gamma   68.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MnAl3)3
_chemical_formula_sum   'Ca1 Mn3 Al9'
_cell_volume   206.04
_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
  Ca  Ca0  1  0.0  0.13  0.24  1.0
  Mn  Mn1  1  0.0  0.0  0.42  1.0
  Mn  Mn2  1  0.18  0.13  0.77  1.0
  Mn  Mn3  1  0.82  0.13  0.14  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.14  0.04  0.58  1.0
  Al  Al6  1  0.14  0.22  0.45  1.0
  Al  Al7  1  0.48  0.51  0.22  1.0
  Al  Al8  1  0.48  0.75  0.14  1.0
  Al  Al9  1  0.52  0.51  0.18  1.0
  Al  Al10  1  0.52  0.75  0.1  1.0
  Al  Al11  1  0.86  0.04  0.87  1.0
  Al  Al12  1  0.86  0.22  0.74  1.0

Ca Mn Mn Mn Al Al Al Al Al Al Al Al Al
Ca Mn Mn Mn Al Al Al Al Al Al Al Al Al 0 1 o o o 0 3 + o o 1 10 o - o 2 12 o + o 2 9 o + o 2 11 o + o 2 10 o o o 3 12 o o o 4 7 o o o 5 6 o o o 8 10 o o o 9 12 o o o 9 11 o o o 10 11 o + o 