data_ZrMnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   144.16
_cell_angle_beta   144.16
_cell_angle_gamma   51.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnSe
_chemical_formula_sum   'Zr1 Mn1 Se1'
_cell_volume   49.32
_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
  Zr  Zr2  1  0.0  0.0  0.28  1.0
  Mn  Mn0  1  0.0  0.0  0.21  1.0
  Se  Se1  1  0.0  0.0  0.97  1.0

data_ZrMnSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   115.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnSe
_chemical_formula_sum   'Zr2 Mn2 Se2'
_cell_volume   98.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.28  0.0  0.28  1.0
  Mn  Mn1  2  0.21  0.0  0.21  1.0
  Se  Se2  2  0.47  0.5  0.97  1.0

Zr Mn Se