data_CaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   52.9
_cell_angle_beta   52.9
_cell_angle_gamma   52.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnO3
_chemical_formula_sum   'Ca2 Mn2 O6'
_cell_volume   122.42
_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  0.0  0.0  0.53  1.0
  Ca  Ca1  1  0.0  0.0  0.71  1.0
  Mn  Mn2  1  0.0  0.0  0.45  1.0
  Mn  Mn3  1  0.0  0.0  0.78  1.0
  O  O4  1  0.03  0.8  0.52  1.0
  O  O5  1  0.92  0.26  0.52  1.0
  O  O6  1  0.05  0.94  0.52  1.0
  O  O7  1  0.95  0.06  0.72  1.0
  O  O8  1  0.08  0.74  0.72  1.0
  O  O9  1  0.97  0.2  0.72  1.0

data_CaMnO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.92
_cell_angle_alpha   63.55
_cell_angle_beta   63.55
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaMnO3
_chemical_formula_sum   'Ca2 Mn2 O6'
_cell_volume   122.42
_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
  Ca  Ca0  2  0.0  0.09  0.41  1.0
  Mn  Mn1  2  0.0  0.16  0.34  1.0
  O  O2  2  0.06  0.1  0.38  1.0
  O  O3  2  0.2  0.1  0.23  1.0
  O  O4  2  0.26  0.9  0.42  1.0

Ca Ca Mn Mn O O O O O O
Ca Ca Mn Mn O O O O O O 0 6 o - o 0 2 o o o 0 5 - o o 0 8 o - o 1 7 - o o 1 3 o o o 1 5 - o o 1 8 o - o 2 6 o - o 2 4 o - o 3 7 - o o 3 9 - o o 4 6 o o o 4 8 o o o 5 7 o o o 5 9 o o o 6 8 o o o 7 9 o o o 