data_[Mn2Re2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9974]
_cell_length_b [3.9151]
_cell_length_c [7.5133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MnReSe]
_chemical_formula_sum '[Mn2 Re2 Se2]'
_cell_volume [88.1685]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.0086  1
  Re  Re1  2  0.0000  0.0000  0.6629  1
  Se  Se2  2  0.0000  0.0000  0.3285  1
]