data_[Ca1Mg2Mn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5117]
_cell_length_b [3.5117]
_cell_length_c [7.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaMg2Mn]
_chemical_formula_sum '[Ca1 Mg2 Mn1]'
_cell_volume [96.2067]
_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  0.5000  0.5000  0.7214  1
  Mg  Mg1  1  0.0000  0.0000  0.0415  1
  Mg  Mg2  1  0.5000  0.5000  0.2803  1
  Mn  Mn3  1  0.0000  0.0000  0.4568  1
]