data_CaMg2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.81
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   93.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Mn
_chemical_formula_sum   'Ca1 Mg2 Mn1'
_cell_volume   92.42
_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
  Mg  Mg1  1  0.59  0.9  0.16  1.0
  Mg  Mg2  1  0.38  0.9  0.04  1.0
  Mn  Mn3  1  0.8  0.0  0.6  1.0

data_CaMg2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.81
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   93.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Mn
_chemical_formula_sum   'Ca1 Mg2 Mn1'
_cell_volume   92.42
_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
  Mg  Mg1  1  0.38  0.9  0.04  1.0
  Mg  Mg2  1  0.59  0.9  0.16  1.0
  Mn  Mn3  1  0.8  0.0  0.6  1.0

Ca Mg Mg Mn