data_Ca2YMnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   9.11
_cell_angle_alpha   50.74
_cell_angle_beta   144.14
_cell_angle_gamma   145.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YMnO5
_chemical_formula_sum   'Ca4 Y2 Mn2 O10'
_cell_volume   250.67
_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
  Ca  Ca0  1  0.6  0.66  0.67  1.0
  Ca  Ca1  1  0.64  0.66  0.67  1.0
  Ca  Ca2  1  0.64  0.15  0.96  1.0
  Ca  Ca3  1  0.6  0.15  0.96  1.0
  Y  Y4  1  0.12  0.78  0.51  1.0
  Y  Y5  1  0.12  0.03  0.79  1.0
  Mn  Mn6  1  0.0  0.0  0.78  1.0
  Mn  Mn7  1  0.0  0.8  0.07  1.0
  O  O8  1  0.88  0.37  0.0  1.0
  O  O9  1  0.35  0.44  0.29  1.0
  O  O10  1  0.09  0.39  0.29  1.0
  O  O11  1  0.14  0.42  0.01  1.0
  O  O12  1  0.09  0.42  0.01  1.0
  O  O13  1  0.14  0.39  0.29  1.0
  O  O14  1  0.48  0.42  0.4  1.0
  O  O15  1  0.98  0.58  0.4  1.0
  O  O16  1  0.75  0.42  0.4  1.0
  O  O17  1  0.48  0.39  0.69  1.0

data_Ca2YMnO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.61
_cell_length_c   9.11
_cell_angle_alpha   107.93
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YMnO5
_chemical_formula_sum   'Ca4 Y2 Mn2 O10'
_cell_volume   250.67
_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
  Ca  Ca0  1  0.34  0.33  0.27  1.0
  Ca  Ca1  1  0.34  0.33  0.31  1.0
  Ca  Ca2  1  0.85  0.04  0.49  1.0
  Ca  Ca3  1  0.85  0.04  0.53  1.0
  Y  Y4  1  0.22  0.49  0.83  1.0
  Y  Y5  1  0.97  0.21  0.3  1.0
  Mn  Mn6  1  0.0  0.22  0.22  1.0
  Mn  Mn7  1  0.2  0.93  0.13  1.0
  O  O8  1  0.42  0.6  0.99  1.0
  O  O9  1  0.56  0.71  0.63  1.0
  O  O10  1  0.58  0.99  0.67  1.0
  O  O11  1  0.58  0.99  0.72  1.0
  O  O12  1  0.58  0.6  0.66  1.0
  O  O13  1  0.58  0.6  0.93  1.0
  O  O14  1  0.61  0.31  0.41  1.0
  O  O15  1  0.61  0.71  0.41  1.0
  O  O16  1  0.61  0.71  0.47  1.0
  O  O17  1  0.63  1.0  0.51  1.0

Ca Ca Ca Ca Y Y Mn Mn O O O O O O O O O O
Ca Ca Ca Ca Y Y Mn Mn O O O O O O O O O O 0 1 o o o 0 7 + o + 0 17 o o o 1 7 + o + 1 17 o o o 2 3 o o o 2 8 o o + 3 8 o o + 4 15 - o o 5 6 o o o 5 7 o - + 6 7 o - + 7 15 - o o 9 14 o o o 10 13 o o o 11 12 o o o 15 16 o o o 