data_CaMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.73
_cell_angle_alpha   91.59
_cell_angle_beta   91.59
_cell_angle_gamma   23.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn3O6
_chemical_formula_sum   'Ca1 Mn3 O6'
_cell_volume   118.49
_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  0.15  0.0  0.47  1.0
  Mn  Mn1  1  0.12  0.0  0.41  1.0
  Mn  Mn2  1  0.65  0.0  0.29  1.0
  Mn  Mn3  1  0.9  0.0  0.66  1.0
  O  O4  1  0.19  0.0  0.54  1.0
  O  O5  1  0.71  0.0  0.03  1.0
  O  O6  1  0.06  0.0  0.54  1.0
  O  O7  1  0.46  0.0  0.38  1.0
  O  O8  1  0.18  0.0  0.91  1.0
  O  O9  1  0.6  0.0  0.05  1.0

data_CaMn3O6
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.73
_cell_length_c   7.14
_cell_angle_alpha   91.59
_cell_angle_beta   101.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn3O6
_chemical_formula_sum   'Ca1 Mn3 O6'
_cell_volume   118.49
_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  0.47  0.15  1.0
  Mn  Mn1  1  0.0  0.29  0.65  1.0
  Mn  Mn2  1  0.0  0.41  0.12  1.0
  Mn  Mn3  1  0.0  0.66  0.9  1.0
  O  O4  1  0.0  0.03  0.71  1.0
  O  O5  1  0.0  0.05  0.6  1.0
  O  O6  1  0.0  0.38  0.46  1.0
  O  O7  1  0.0  0.54  0.06  1.0
  O  O8  1  0.0  0.54  0.19  1.0
  O  O9  1  0.0  0.91  0.18  1.0

Ca Mn Mn Mn O O O O O O