data_MnRuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   140.92
_cell_angle_beta   128.73
_cell_angle_gamma   66.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuSe
_chemical_formula_sum   'Mn1 Ru1 Se1'
_cell_volume   41.53
_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  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.0  0.0  0.87  1.0
  Se  Se2  1  0.0  0.0  0.44  1.0

data_MnRuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.81
_cell_length_c   4.41
_cell_angle_alpha   115.63
_cell_angle_beta   109.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuSe
_chemical_formula_sum   'Mn1 Ru1 Se1'
_cell_volume   41.53
_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  0.0  0.07  0.07  1.0
  Ru  Ru1  1  0.0  0.87  0.87  1.0
  Se  Se2  1  0.0  0.44  0.44  1.0

Mn Ru Se
Mn Ru Se 0 1 o o - 0 2 o o o 1 2 o o o 