data_MnCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   135.39
_cell_angle_beta   135.39
_cell_angle_gamma   64.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2As
_chemical_formula_sum   'Mn1 Cu2 As1'
_cell_volume   54.91
_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  Mn3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.83  0.04  1.0
  Cu  Cu2  1  0.83  0.0  0.04  1.0
  As  As0  1  0.0  0.0  0.08  1.0

data_MnCu2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   122.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCu2As
_chemical_formula_sum   'Mn2 Cu4 As2'
_cell_volume   109.83
_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
  Cu  Cu1  4  0.38  0.42  0.8  1.0
  As  As2  2  0.42  0.5  0.92  1.0

Mn Cu Cu As