data_MnNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.15
_cell_angle_alpha   99.58
_cell_angle_beta   99.58
_cell_angle_gamma   45.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiSe2
_chemical_formula_sum   'Mn1 Ni1 Se2'
_cell_volume   70.59
_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  0.27  0.0  0.9  1.0
  Ni  Ni1  1  0.28  0.0  0.49  1.0
  Se  Se2  1  0.94  0.0  0.87  1.0
  Se  Se3  1  0.08  0.0  0.81  1.0

data_MnNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.06
_cell_length_c   6.15
_cell_angle_alpha   99.58
_cell_angle_beta   90.0
_cell_angle_gamma   112.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiSe2
_chemical_formula_sum   'Mn1 Ni1 Se2'
_cell_volume   70.59
_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  0.73  0.1  1.0
  Ni  Ni1  1  0.0  0.72  0.51  1.0
  Se  Se2  1  0.0  0.06  0.13  1.0
  Se  Se3  1  0.0  0.92  0.19  1.0

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