data_Mn2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   146.39
_cell_angle_beta   130.9
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuSe
_chemical_formula_sum   'Mn2 Ru1 Se1'
_cell_volume   51.11
_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  0.04  1.0
  Mn  Mn1  1  0.0  0.0  0.14  1.0
  Ru  Ru2  1  0.0  0.07  0.2  1.0
  Se  Se3  1  0.0  0.0  0.5  1.0

data_Mn2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.14
_cell_length_c   4.98
_cell_angle_alpha   114.55
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuSe
_chemical_formula_sum   'Mn2 Ru1 Se1'
_cell_volume   51.11
_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  0.14  0.14  1.0
  Mn  Mn1  1  0.93  0.97  0.97  1.0
  Ru  Ru2  1  0.93  0.13  0.13  1.0
  Se  Se3  1  0.0  0.5  0.5  1.0

Mn Mn Ru Se
Mn Mn Ru Se 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 