data_[Mg1Ti1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7016]
_cell_length_b [3.1777]
_cell_length_c [7.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgTiSe4]
_chemical_formula_sum '[Mg1 Ti1 Se4]'
_cell_volume [152.7514]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.5000  0.5000  0.0000  1
  Se  Se2  2  0.1811  0.5000  0.7563  1
  Se  Se3  2  0.3483  0.0000  0.2233  1
]