data_[Mg1V2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2276]
_cell_length_b [6.9965]
_cell_length_c [18.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [100.9887]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV2Se3]
_chemical_formula_sum '[Mg1 V2 Se3]'
_cell_volume [529.0212]
_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  0.7618  0.0364  0.4938  1
  V  V1  1  0.0326  0.6978  0.5413  1
  V  V2  1  0.4669  0.6122  0.4744  1
  Se  Se3  1  0.2323  0.8827  0.4249  1
  Se  Se4  1  0.5575  0.7716  0.6016  1
  Se  Se5  1  0.9009  0.4003  0.4640  1
]