data_MnNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiAs
_chemical_formula_sum   'Mn3 Ni3 As3'
_cell_volume   121.63
_cell_formula_units_Z   3
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  0.72  0.22  0.0  1.0
  Mn  Mn4  1  0.81  0.13  0.0  1.0
  Mn  Mn5  1  0.56  0.0  0.0  1.0
  Ni  Ni6  1  0.69  0.0  0.84  1.0
  Ni  Ni7  1  0.78  0.34  0.84  1.0
  Ni  Ni8  1  0.62  0.0  0.84  1.0
  As  As0  1  0.09  0.78  0.84  1.0
  As  As1  1  0.0  0.56  0.84  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_MnNiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiAs
_chemical_formula_sum   'Mn3 Ni3 As3'
_cell_volume   121.63
_cell_formula_units_Z   3
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  0.56  0.0  1.0
  Mn  Mn1  1  -0.0  0.81  0.13  1.0
  Mn  Mn2  1  0.0  0.72  0.22  1.0
  Ni  Ni3  1  0.84  0.62  0.0  1.0
  Ni  Ni4  1  0.84  0.69  0.0  1.0
  Ni  Ni5  1  0.84  0.78  0.34  1.0
  As  As6  1  0.0  0.0  0.0  1.0
  As  As7  1  0.84  -0.0  0.56  1.0
  As  As8  1  0.84  0.09  0.78  1.0

Mn Mn Mn Ni Ni Ni As As As