data_CaZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   3.19
_cell_angle_alpha   104.92
_cell_angle_beta   104.92
_cell_angle_gamma   120.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca1 Zr2 As1'
_cell_volume   92.37
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.56  0.71  0.0  1.0
  Zr  Zr3  1  0.56  0.29  0.0  1.0
  As  As0  1  0.12  0.0  0.0  1.0

data_CaZr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.34
_cell_length_c   6.24
_cell_angle_alpha   115.26
_cell_angle_beta   104.72
_cell_angle_gamma   90.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca1 Zr2 As1'
_cell_volume   92.37
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.29  0.44  0.73  1.0
  Zr  Zr2  1  0.71  0.44  0.15  1.0
  As  As3  1  0.0  0.88  0.88  1.0

Ca Zr Zr As