data_[Mg2Mn4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7614]
_cell_length_b [10.1946]
_cell_length_c [17.4951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgMn2Se3]
_chemical_formula_sum '[Mg2 Mn4 Se6]'
_cell_volume [1205.9300]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  2  0.0390  0.0000  0.4923  1
  Mn  Mn1  4  0.0305  0.3669  0.5110  1
  Se  Se2  4  0.3372  0.3065  0.4477  1
  Se  Se3  2  0.3176  0.0000  0.5903  1
]