data_[Mg2Co4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [20.8226]
_cell_length_b [4.2757]
_cell_length_c [6.9283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgCo2Se3]
_chemical_formula_sum '[Mg2 Co4 Se6]'
_cell_volume [616.8383]
_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  0.5000  0.0000  0.4506  1
  Co  Co1  4  0.3830  0.0000  0.1603  1
  Se  Se2  4  0.3602  0.0000  0.5004  1
  Se  Se3  2  0.5000  0.0000  0.1020  1
]