data_CaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   37.89
_cell_angle_beta   37.89
_cell_angle_gamma   37.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn
_chemical_formula_sum   'Ca1 Mn1'
_cell_volume   52.61
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.48  1.0

data_CaMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   3.49
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   112.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn
_chemical_formula_sum   'Ca2 Mn2'
_cell_volume   105.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.52  1.0

Ca Mn
Ca Mn 0 1 o o - 0 1 o o o 