data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.76
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnO2
_chemical_formula_sum   'Ca2 Mn2 O4'
_cell_volume   102.06
_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  0.38  0.88  1.0
  Ca  Ca1  1  0.64  0.0  0.66  1.0
  Mn  Mn2  1  0.0  0.38  0.07  1.0
  Mn  Mn3  1  0.64  0.0  0.47  1.0
  O  O4  1  0.64  0.38  0.55  1.0
  O  O5  1  0.0  0.0  0.87  1.0
  O  O6  1  0.64  0.38  0.66  1.0
  O  O7  1  0.0  0.0  0.98  1.0

data_CaMnO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.28
_cell_length_b   4.76
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaMnO2
_chemical_formula_sum   'Ca2 Mn2 O4'
_cell_volume   102.06
_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  0.32  0.81  0.39  1.0
  Mn  Mn1  2  0.32  0.81  0.2  1.0
  O  O2  2  0.32  0.19  0.29  1.0
  O  O3  2  0.32  0.19  0.39  1.0

Ca Ca Mn Mn O O O O