data_[Sr2Mg1Mn1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9060]
_cell_length_b [3.9060]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr2MgMnO4]
_chemical_formula_sum '[Sr2 Mg1 Mn1 O4]'
_cell_volume [118.3756]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.6701  1
  Sr  Sr1  1  0.5000  0.5000  0.3343  1
  Mg  Mg2  1  0.0000  0.0000  0.1093  1
  Mn  Mn3  1  0.5000  0.5000  0.9298  1
  O  O4  2  0.0000  0.5000  0.0425  1
  O  O5  1  0.0000  0.0000  0.3694  1
  O  O6  1  0.5000  0.5000  0.6594  1
]