data_MnCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuCl
_chemical_formula_sum   'Mn1 Cu1 Cl1'
_cell_volume   52.22
_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  Mn2  1  0.0  0.86  0.86  1.0
  Cu  Cu1  1  0.61  0.93  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.57  1.0

data_MnCuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuCl
_chemical_formula_sum   'Mn1 Cu1 Cl1'
_cell_volume   52.22
_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  0.86  0.86  1.0
  Cu  Cu1  1  0.61  0.93  0.15  1.0
  Cl  Cl2  1  0.0  0.0  0.57  1.0

Mn Cu Cl
Mn Cu Cl 0 2 o + o 0 1 o o + 0 1 - o + 1 2 + + o 