data_ZrMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   140.86
_cell_angle_beta   126.09
_cell_angle_gamma   68.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Se
_chemical_formula_sum   'Zr1 Mn2 Se1'
_cell_volume   61.57
_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  Zr3  1  0.0  0.25  0.05  1.0
  Mn  Mn0  1  0.0  0.0  0.15  1.0
  Mn  Mn1  1  0.66  0.0  0.06  1.0
  Se  Se2  1  0.0  0.0  0.95  1.0

data_ZrMn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.51
_cell_length_c   4.97
_cell_angle_alpha   116.96
_cell_angle_beta   109.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Se
_chemical_formula_sum   'Zr1 Mn2 Se1'
_cell_volume   61.57
_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  Zr0  1  0.95  0.2  0.2  1.0
  Mn  Mn1  1  0.61  0.94  0.61  1.0
  Mn  Mn2  1  0.85  0.85  0.85  1.0
  Se  Se3  1  0.05  0.05  0.05  1.0

Zr Mn Mn Se