data_ZrMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   142.47
_cell_angle_beta   142.47
_cell_angle_gamma   54.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnAs
_chemical_formula_sum   'Zr1 Mn1 As1'
_cell_volume   51.71
_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  Zr2  1  0.0  0.0  0.19  1.0
  Mn  Mn1  1  0.0  0.0  0.26  1.0
  As  As0  1  0.0  0.0  0.06  1.0

data_ZrMnAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   117.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnAs
_chemical_formula_sum   'Zr2 Mn2 As2'
_cell_volume   103.41
_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
  Zr  Zr0  2  0.0  0.0  0.81  1.0
  Mn  Mn1  2  0.0  0.0  0.74  1.0
  As  As2  2  0.0  0.0  0.94  1.0

Zr Mn As
Zr Mn As 0 1 o o o 0 2 o o o 