data_Mn2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.45
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   97.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrSe
_chemical_formula_sum   'Mn2 Ir1 Se1'
_cell_volume   59.5
_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
  Mn  Mn1  1  0.1  0.72  0.22  1.0
  Mn  Mn2  1  0.24  0.72  0.43  1.0
  Ir  Ir0  1  0.64  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mn2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.45
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   97.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrSe
_chemical_formula_sum   'Mn2 Ir1 Se1'
_cell_volume   59.5
_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
  Mn  Mn0  1  0.1  0.72  0.22  1.0
  Mn  Mn1  1  0.24  0.72  0.43  1.0
  Ir  Ir2  1  0.64  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mn Mn Ir Se
Mn Mn Ir Se 0 1 o o o 0 3 o + o 2 3 + o + 