data_CaMgMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   147.33
_cell_angle_beta   129.42
_cell_angle_gamma   61.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgMn2
_chemical_formula_sum   'Ca1 Mg1 Mn2'
_cell_volume   83.61
_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  0.65  0.0  0.95  1.0
  Mg  Mg1  1  0.0  0.0  0.82  1.0
  Mn  Mn2  1  0.65  0.0  0.15  1.0
  Mn  Mn3  1  0.0  0.0  0.23  1.0

data_CaMgMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.02
_cell_length_c   5.87
_cell_angle_alpha   115.29
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgMn2
_chemical_formula_sum   'Ca1 Mg1 Mn2'
_cell_volume   83.61
_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  0.7  0.05  0.7  1.0
  Mg  Mg1  1  0.18  0.18  0.18  1.0
  Mn  Mn2  1  0.5  0.85  0.5  1.0
  Mn  Mn3  1  0.77  0.77  0.77  1.0

Ca Mg Mn Mn
Ca Mg Mn Mn 0 2 o o + 0 1 + o o 0 3 + o + 1 2 o o + 1 3 o o + 2 3 + o o 