data_Ca2MgMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.72
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgMn
_chemical_formula_sum   'Ca2 Mg1 Mn1'
_cell_volume   103.13
_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  0.71  1.0
  Ca  Ca1  1  0.67  0.86  0.48  1.0
  Mg  Mg2  1  0.0  0.0  0.64  1.0
  Mn  Mn3  1  0.67  0.86  0.84  1.0

data_Ca2MgMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.72
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgMn
_chemical_formula_sum   'Ca2 Mg1 Mn1'
_cell_volume   103.13
_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  0.71  1.0
  Ca  Ca1  1  0.67  0.86  0.48  1.0
  Mg  Mg2  1  0.0  0.0  0.64  1.0
  Mn  Mn3  1  0.67  0.86  0.84  1.0

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