data_MnNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiTe2
_chemical_formula_sum   'Mn1 Ni1 Te2'
_cell_volume   80.74
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.88  1.0
  Te  Te2  1  0.01  0.16  0.22  1.0
  Te  Te3  1  0.0  0.32  0.54  1.0

data_MnNiTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   6.96
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnNiTe2
_chemical_formula_sum   'Mn2 Ni2 Te4'
_cell_volume   161.48
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.88  1.0
  Te  Te2  2  0.16  0.0  0.22  1.0
  Te  Te3  2  0.32  0.0  0.54  1.0

Mn Ni Te Te
Mn Ni Te Te 0 1 o o - 0 2 o o o 1 3 o o o 2 3 o o o 